bromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid

C245H264BrF3N12O41SZn — CID 158641391

IUPACbromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(Cc3ccc(C(=O)CO)cc3)c3ccccc3O2)CC1.CC(C)(C)OC(=O)N1CCC2(C=C(Cc3ccc(C(=O)O)cc3)c3ccccc3O2)CC1.CC(C)(C)OC(=O)N1CCC2(C=C(OS(=O)(=O)C(F)(F)F)c3ccccc3O2)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=Cc1ccc(C(=O)CO)cc1)c1ccccc1O2.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=Cc1ccc(C(=O)O)cc1)c1ccccc1O2.O=C(CO)c1ccc(C=C2CC3(CCNCC3)Oc3ccccc32)cc1.O=C(CO)c1ccc(CC2=CC3(CCNCC3)Oc3ccccc32)cc1.O=C(O)c1ccc(C=C2CC3(CCNCC3)Oc3ccccc32)cc1.O=C(O)c1ccc(CC2=CC3(CCNCC3)Oc3ccccc32)cc1.[C-]#[N+]c1ccc(CC2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1.[C-]#[N+]c1ccc([CH2-])cc1.[Zn+]Br
InChIInChI=1S/2C27H31NO5.C26H28N2O3.2C26H29NO5.2C22H23NO3.2C21H21NO3.C19H22F3NO6S.C8H6N.BrH.Zn/c2*1-26(2,3)33-25(31)28-14-12-27(13-15-28)17-21(22-6-4-5-7-24(22)32-27)16-19-8-10-20(11-9-19)23(30)18-29;1-25(2,3)31-24(29)28-15-13-26(14-16-28)18-20(22-7-5-6-8-23(22)30-26)17-19-9-11-21(27-4)12-10-19;2*1-25(2,3)32-24(30)27-14-12-26(13-15-27)17-20(21-6-4-5-7-22(21)31-26)16-18-8-10-19(11-9-18)23(28)29;2*24-15-20(25)17-7-5-16(6-8-17)13-18-14-22(9-11-23-12-10-22)26-21-4-2-1-3-19(18)21;2*23-20(24)16-7-5-15(6-8-16)13-17-14-21(9-11-22-12-10-21)25-19-4-2-1-3-18(17)19;1-17(2,3)28-16(24)23-10-8-18(9-11-23)12-15(29-30(25,26)19(20,21)22)13-6-4-5-7-14(13)27-18;1-7-3-5-8(9-2)6-4-7;;/h4-11,17,29H,12-16,18H2,1-3H3;4-11,16,29H,12-15,17-18H2,1-3H3;5-12,18H,13-17H2,1-3H3;4-11,17H,12-16H2,1-3H3,(H,28,29);4-11,16H,12-15,17H2,1-3H3,(H,28,29);1-8,14,23-24H,9-13,15H2;1-8,13,23-24H,9-12,14-15H2;1-8,14,22H,9-13H2,(H,23,24);1-8,13,22H,9-12,14H2,(H,23,24);4-7,12H,8-11H2,1-3H3;3-6H,1H2;1H;/q;;;;;;;;;;-1;;+2/p-1
InChIKeyIAKUVMQZWGDYDN-UHFFFAOYSA-M
MW4267.20 g/mol
LogP47.26
Rot. Bonds28

About bromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid

bromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid (PubChem CID 158641391) has the molecular formula C245H264BrF3N12O41SZn and a molecular weight of 4267.20 g/mol. Its IUPAC name is bromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid.

Molecular Properties

Compound Namebromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid
PubChem CID158641391
Molecular FormulaC245H264BrF3N12O41SZn
Molecular Weight4267.20 g/mol
Exact Mass4261.71
IUPAC Namebromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(Cc3ccc(C(=O)CO)cc3)c3ccccc3O2)CC1.CC(C)(C)OC(=O)N1CCC2(C=C(Cc3ccc(C(=O)O)cc3)c3ccccc3O2)CC1.CC(C)(C)OC(=O)N1CCC2(C=C(OS(=O)(=O)C(F)(F)F)c3ccccc3O2)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=Cc1ccc(C(=O)CO)cc1)c1ccccc1O2.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=Cc1ccc(C(=O)O)cc1)c1ccccc1O2.O=C(CO)c1ccc(C=C2CC3(CCNCC3)Oc3ccccc32)cc1.O=C(CO)c1ccc(CC2=CC3(CCNCC3)Oc3ccccc32)cc1.O=C(O)c1ccc(C=C2CC3(CCNCC3)Oc3ccccc32)cc1.O=C(O)c1ccc(CC2=CC3(CCNCC3)Oc3ccccc32)cc1.[C-]#[N+]c1ccc(CC2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1.[C-]#[N+]c1ccc([CH2-])cc1.[Zn+]Br
InChIInChI=1S/2C27H31NO5.C26H28N2O3.2C26H29NO5.2C22H23NO3.2C21H21NO3.C19H22F3NO6S.C8H6N.BrH.Zn/c2*1-26(2,3)33-25(31)28-14-12-27(13-15-28)17-21(22-6-4-5-7-24(22)32-27)16-19-8-10-20(11-9-19)23(30)18-29;1-25(2,3)31-24(29)28-15-13-26(14-16-28)18-20(22-7-5-6-8-23(22)30-26)17-19-9-11-21(27-4)12-10-19;2*1-25(2,3)32-24(30)27-14-12-26(13-15-27)17-20(21-6-4-5-7-22(21)31-26)16-18-8-10-19(11-9-18)23(28)29;2*24-15-20(25)17-7-5-16(6-8-17)13-18-14-22(9-11-23-12-10-22)26-21-4-2-1-3-19(18)21;2*23-20(24)16-7-5-15(6-8-16)13-17-14-21(9-11-22-12-10-21)25-19-4-2-1-3-18(17)19;1-17(2,3)28-16(24)23-10-8-18(9-11-23)12-15(29-30(25,26)19(20,21)22)13-6-4-5-7-14(13)27-18;1-7-3-5-8(9-2)6-4-7;;/h4-11,17,29H,12-16,18H2,1-3H3;4-11,16,29H,12-15,17-18H2,1-3H3;5-12,18H,13-17H2,1-3H3;4-11,17H,12-16H2,1-3H3,(H,28,29);4-11,16H,12-15,17H2,1-3H3,(H,28,29);1-8,14,23-24H,9-13,15H2;1-8,13,23-24H,9-12,14-15H2;1-8,14,22H,9-13H2,(H,23,24);1-8,13,22H,9-12,14H2,(H,23,24);4-7,12H,8-11H2,1-3H3;3-6H,1H2;1H;/q;;;;;;;;;;-1;;+2/p-1
InChIKeyIAKUVMQZWGDYDN-UHFFFAOYSA-M
XLogP47.26
TPSA668.15 Ų
H-Bond Donors12
H-Bond Acceptors41
Rotatable Bonds28
Heavy Atoms304
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004267.20
LogP ≤ 547.26
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1041

Analyze bromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid with MolForge

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Related Compounds

tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423634
tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine]
CID 161152478
tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674616
tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674376
bis(tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-3'-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate);bis(tert-butyl 3'-methyl-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate);bis([4-(diethylcarbamoyl)phenyl]boronic acid);bis(N,N-diethyl-4-(3'-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide)
CID 157475269
tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane
CID 143029779
tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674488
tert-butyl 4-(oxomethylidene)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 141448698
tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-5-(methoxymethoxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 5-(methoxymethoxy)-4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid;N,N-diethyl-4-(5-hydroxyspiro[chromene-2,4'-piperidine]-4-yl)benzamide;N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
CID 158326917
tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423659
tert-butyl 7-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-hydroxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-7-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;1-O'-tert-butyl 7-O-methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1',7-dicarboxylate;4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid;methyl 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-7-carboxylate;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylperoxysulfanyl)methanesulfonamide
CID 160954877
tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423641

Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid?
The IUPAC name of bromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid (CID 158641391) is bromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid.
What is the SMILES notation for bromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid?
The canonical SMILES for bromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid is CC(C)(C)OC(=O)N1CCC2(C=C(Cc3ccc(C(=O)CO)cc3)c3ccccc3O2)CC1.CC(C)(C)OC(=O)N1CCC2(C=C(Cc3ccc(C(=O)O)cc3)c3ccccc3O2)CC1.CC(C)(C)OC(=O)N1CCC2(C=C(OS(=O)(=O)C(F)(F)F)c3ccccc3O2)CC1.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=Cc1ccc(C(=O)CO)cc1)c1ccccc1O2.CC(C)(C)OC(=O)N1CCC2(CC1)CC(=Cc1ccc(C(=O)O)cc1)c1ccccc1O2.O=C(CO)c1ccc(C=C2CC3(CCNCC3)Oc3ccccc32)cc1.O=C(CO)c1ccc(CC2=CC3(CCNCC3)Oc3ccccc32)cc1.O=C(O)c1ccc(C=C2CC3(CCNCC3)Oc3ccccc32)cc1.O=C(O)c1ccc(CC2=CC3(CCNCC3)Oc3ccccc32)cc1.[C-]#[N+]c1ccc(CC2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1.[C-]#[N+]c1ccc([CH2-])cc1.[Zn+]Br.
What is the InChIKey of bromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid?
The InChIKey is IAKUVMQZWGDYDN-UHFFFAOYSA-M. The full InChI is InChI=1S/2C27H31NO5.C26H28N2O3.2C26H29NO5.2C22H23NO3.2C21H21NO3.C19H22F3NO6S.C8H6N.BrH.Zn/c2*1-26(2,3)33-25(31)28-14-12-27(13-15-28)17-21(22-6-4-5-7-24(22)32-27)16-19-8-10-20(11-9-19)23(30)18-29;1-25(2,3)31-24(29)28-15-13-26(14-16-28)18-20(22-7-5-6-8-23(22)30-26)17-19-9-11-21(27-4)12-10-19;2*1-25(2,3)32-24(30)27-14-12-26(13-15-27)17-20(21-6-4-5-7-22(21)31-26)16-18-8-10-19(11-9-18)23(28)29;2*24-15-20(25)17-7-5-16(6-8-17)13-18-14-22(9-11-23-12-10-22)26-21-4-2-1-3-19(18)21;2*23-20(24)16-7-5-15(6-8-16)13-17-14-21(9-11-22-12-10-21)25-19-4-2-1-3-18(17)19;1-17(2,3)28-16(24)23-10-8-18(9-11-23)12-15(29-30(25,26)19(20,21)22)13-6-4-5-7-14(13)27-18;1-7-3-5-8(9-2)6-4-7;;/h4-11,17,29H,12-16,18H2,1-3H3;4-11,16,29H,12-15,17-18H2,1-3H3;5-12,18H,13-17H2,1-3H3;4-11,17H,12-16H2,1-3H3,(H,28,29);4-11,16H,12-15,17H2,1-3H3,(H,28,29);1-8,14,23-24H,9-13,15H2;1-8,13,23-24H,9-12,14-15H2;1-8,14,22H,9-13H2,(H,23,24);1-8,13,22H,9-12,14H2,(H,23,24);4-7,12H,8-11H2,1-3H3;3-6H,1H2;1H;/q;;;;;;;;;;-1;;+2/p-1.
What are the key properties of bromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid?
bromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid has a molecular weight of 4267.20 g/mol, XLogP of 47.26, 28 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid is sourced from PubChem (CID 158641391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).