tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene

C129H183F3N10O11 — CID 159916769

IUPACtert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene
SMILESCC(C)(C)OC(=O)CCCCOc1ccc(C(C)(C)C)cc1.CC(C)(C)OC(=O)n1ncc2cc(C(C)(C)C)ccc21.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc2c(c1)C=NC2.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1cccc(OCCCN2CCOCC2)c1.CC(C)(C)c1cccc(OCCCn2ccnc2)c1.Cn1ncc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C19H30O3.C17H27NO2.C16H22N2O2.C16H22N2O.C14H21NO.C12H16N2.C12H17NO.C12H15N.C11H13F3O/c1-18(2,3)15-10-12-16(13-11-15)21-14-8-7-9-17(20)22-19(4,5)6;1-17(2,3)15-6-4-7-16(14-15)20-11-5-8-18-9-12-19-13-10-18;1-15(2,3)12-7-8-13-11(9-12)10-17-18(13)14(19)20-16(4,5)6;1-16(2,3)14-6-4-7-15(12-14)19-11-5-9-18-10-8-17-13-18;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14/h10-13H,7-9,14H2,1-6H3;4,6-7,14H,5,8-13H2,1-3H3;7-10H,1-6H3;4,6-8,10,12-13H,5,9,11H2,1-3H3;4-7H,8-11H2,1-3H3;5-8H,1-4H3;4-5,8,13H,6-7H2,1-3H3;4-6,8H,7H2,1-3H3;4-7H,1-3H3
InChIKeyNXWPCWWXZQIHAZ-UHFFFAOYSA-N
MW2106.94 g/mol
LogP31.01
Rot. Bonds18

About tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene

tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene (PubChem CID 159916769) has the molecular formula C129H183F3N10O11 and a molecular weight of 2106.94 g/mol. Its IUPAC name is tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Nametert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene
PubChem CID159916769
Molecular FormulaC129H183F3N10O11
Molecular Weight2106.94 g/mol
Exact Mass2105.40
IUPAC Nametert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene
SMILESCC(C)(C)OC(=O)CCCCOc1ccc(C(C)(C)C)cc1.CC(C)(C)OC(=O)n1ncc2cc(C(C)(C)C)ccc21.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc2c(c1)C=NC2.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1cccc(OCCCN2CCOCC2)c1.CC(C)(C)c1cccc(OCCCn2ccnc2)c1.Cn1ncc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C19H30O3.C17H27NO2.C16H22N2O2.C16H22N2O.C14H21NO.C12H16N2.C12H17NO.C12H15N.C11H13F3O/c1-18(2,3)15-10-12-16(13-11-15)21-14-8-7-9-17(20)22-19(4,5)6;1-17(2,3)15-6-4-7-16(14-15)20-11-5-8-18-9-12-19-13-10-18;1-15(2,3)12-7-8-13-11(9-12)10-17-18(13)14(19)20-16(4,5)6;1-16(2,3)14-6-4-7-15(12-14)19-11-5-9-18-10-8-17-13-18;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14/h10-13H,7-9,14H2,1-6H3;4,6-7,14H,5,8-13H2,1-3H3;7-10H,1-6H3;4,6-8,10,12-13H,5,9,11H2,1-3H3;4-7H,8-11H2,1-3H3;5-8H,1-4H3;4-5,8,13H,6-7H2,1-3H3;4-6,8H,7H2,1-3H3;4-7H,1-3H3
InChIKeyNXWPCWWXZQIHAZ-UHFFFAOYSA-N
XLogP31.01
TPSA201.54 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002106.94
LogP ≤ 531.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene with MolForge

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Related Compounds

tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;4-tert-butyl-1,2-dimethoxybenzene;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;4-[2-(3-tert-butylphenoxy)ethyl]morpholine;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-[3-(3-tert-butylphenoxy)propyl]imidazole;(3-tert-butylphenyl)methanol;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene;5-tert-butyl-1,2,3-trimethoxybenzene
CID 157073393
tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene
CID 157437517
tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene
CID 158986076
tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene
CID 160733895
tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;5-tert-butyl-1-methylindazole;1-[2-(3-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-[3-(3-tert-butylphenoxy)propyl]imidazole;(3-tert-butylphenyl)methanol;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;N-(6-tert-butyl-2-pyridinyl)-2,2,2-trifluoro-N-methylacetamide;1-tert-butyl-3-(trifluoromethoxy)benzene
CID 160853119
tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl N-[3-(4-tert-butylphenoxy)propyl]carbamate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-indazole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(3-tert-butylpiperidin-1-yl)ethanone;1-tert-butyl-3-(trifluoromethoxy)benzene
CID 161857485
CID 162056230
CID 162056230
tert-butyl (1S,4S)-5-[7-(6-fluoro-2-iodo-5-methylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 170955326
tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-(4-pyridin-3-ylphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 175991779
tert-butyl (1S,4S)-5-[7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 175991842
6-[4-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-(difluoromethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(2S)-1-[(2S,4R)-2-[[4-(4-fluoro-1-methylpyrazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,2,4-benzotriazine-3-carboxamide
CID 177975867
tert-butyl (1S,4S)-5-[8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 178180486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene?
The IUPAC name of tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene (CID 159916769) is tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene.
What is the SMILES notation for tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene?
The canonical SMILES for tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene is CC(C)(C)OC(=O)CCCCOc1ccc(C(C)(C)C)cc1.CC(C)(C)OC(=O)n1ncc2cc(C(C)(C)C)ccc21.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc2c(c1)C=NC2.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1cccc(OCCCN2CCOCC2)c1.CC(C)(C)c1cccc(OCCCn2ccnc2)c1.Cn1ncc2cc(C(C)(C)C)ccc21.
What is the InChIKey of tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene?
The InChIKey is NXWPCWWXZQIHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3.C17H27NO2.C16H22N2O2.C16H22N2O.C14H21NO.C12H16N2.C12H17NO.C12H15N.C11H13F3O/c1-18(2,3)15-10-12-16(13-11-15)21-14-8-7-9-17(20)22-19(4,5)6;1-17(2,3)15-6-4-7-16(14-15)20-11-5-8-18-9-12-19-13-10-18;1-15(2,3)12-7-8-13-11(9-12)10-17-18(13)14(19)20-16(4,5)6;1-16(2,3)14-6-4-7-15(12-14)19-11-5-9-18-10-8-17-13-18;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14/h10-13H,7-9,14H2,1-6H3;4,6-7,14H,5,8-13H2,1-3H3;7-10H,1-6H3;4,6-8,10,12-13H,5,9,11H2,1-3H3;4-7H,8-11H2,1-3H3;5-8H,1-4H3;4-5,8,13H,6-7H2,1-3H3;4-6,8H,7H2,1-3H3;4-7H,1-3H3.
What are the key properties of tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene?
tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene has a molecular weight of 2106.94 g/mol, XLogP of 31.01, 18 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-tert-butylindazole-1-carboxylate;tert-butyl 5-(4-tert-butylphenoxy)pentanoate;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-tert-butyl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 159916769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).