(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

C179H200ClF5N9O24S6+ — CID 158179807

IUPAC(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
SMILESCCCCOCCOc1ccc(-c2cc(Cl)c(OC)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(OC(F)(F)F)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4c(C)ncn4CC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cnccc4C)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(S(=O)C(C)C)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4n(CC)cc[n+]4C)cc3)c2)cc1.CCCOc1ccc(-c2ccc(OC(F)F)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cncn4CCC)cc3)c2)cc1
InChIInChI=1S/C38H47N2O5S2.C36H41ClN2O5S.C36H39F3N2O5S.C36H39NO5S.C33H34F2N2O4S/c1-6-8-23-44-24-25-45-35-16-12-31(13-17-35)32-14-20-37(47(43)29(3)4)33(27-32)11-15-34(41)26-30-9-18-36(19-10-30)46(42)28-38-39(5)21-22-40(38)7-2;1-4-6-18-43-19-20-44-33-13-10-28(11-14-33)30-22-29(36(42-3)35(37)23-30)9-12-32(40)21-27-7-15-34(16-8-27)45(41)25-31-24-38-26-39(31)17-5-2;1-4-6-19-44-20-21-45-32-14-10-28(11-15-32)29-12-18-35(46-36(37,38)39)30(23-29)9-13-31(42)22-27-7-16-33(17-8-27)47(43)24-34-26(3)40-25-41(34)5-2;1-4-5-20-41-21-22-42-34-13-9-29(10-14-34)30-11-17-36(40-3)31(24-30)8-12-33(38)23-28-6-15-35(16-7-28)43(39)26-32-25-37-19-18-27(32)2;1-3-17-37-23-36-21-28(37)22-42(39)31-14-5-24(6-15-31)19-29(38)11-7-27-20-26(10-16-32(27)41-33(34)35)25-8-12-30(13-9-25)40-18-4-2/h9-22,27,29H,6-8,23-26,28H2,1-5H3;7-16,22-24,26H,4-6,17-21,25H2,1-3H3;7-18,23,25H,4-6,19-22,24H2,1-3H3;6-19,24-25H,4-5,20-23,26H2,1-3H3;5-16,20-21,23,33H,3-4,17-19,22H2,1-2H3/q+1;;;;/b15-11+;12-9+;13-9+;12-8+;11-7+
InChIKeyKGHKHUFTUIHVDH-QHAGTDCUSA-N
MW3184.45 g/mol
LogP37.78
Rot. Bonds84

About (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 158179807) has the molecular formula C179H200ClF5N9O24S6+ and a molecular weight of 3184.45 g/mol. Its IUPAC name is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
PubChem CID158179807
Molecular FormulaC179H200ClF5N9O24S6+
Molecular Weight3184.45 g/mol
Exact Mass3181.26
IUPAC Name(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
SMILESCCCCOCCOc1ccc(-c2cc(Cl)c(OC)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(OC(F)(F)F)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4c(C)ncn4CC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cnccc4C)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(S(=O)C(C)C)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4n(CC)cc[n+]4C)cc3)c2)cc1.CCCOc1ccc(-c2ccc(OC(F)F)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cncn4CCC)cc3)c2)cc1
InChIInChI=1S/C38H47N2O5S2.C36H41ClN2O5S.C36H39F3N2O5S.C36H39NO5S.C33H34F2N2O4S/c1-6-8-23-44-24-25-45-35-16-12-31(13-17-35)32-14-20-37(47(43)29(3)4)33(27-32)11-15-34(41)26-30-9-18-36(19-10-30)46(42)28-38-39(5)21-22-40(38)7-2;1-4-6-18-43-19-20-44-33-13-10-28(11-14-33)30-22-29(36(42-3)35(37)23-30)9-12-32(40)21-27-7-15-34(16-8-27)45(41)25-31-24-38-26-39(31)17-5-2;1-4-6-19-44-20-21-45-32-14-10-28(11-15-32)29-12-18-35(46-36(37,38)39)30(23-29)9-13-31(42)22-27-7-16-33(17-8-27)47(43)24-34-26(3)40-25-41(34)5-2;1-4-5-20-41-21-22-42-34-13-9-29(10-14-34)30-11-17-36(40-3)31(24-30)8-12-33(38)23-28-6-15-35(16-7-28)43(39)26-32-25-37-19-18-27(32)2;1-3-17-37-23-36-21-28(37)22-42(39)31-14-5-24(6-15-31)19-29(38)11-7-27-20-26(10-16-32(27)41-33(34)35)25-8-12-30(13-9-25)40-18-4-2/h9-22,27,29H,6-8,23-26,28H2,1-5H3;7-16,22-24,26H,4-6,17-21,25H2,1-3H3;7-18,23,25H,4-6,19-22,24H2,1-3H3;6-19,24-25H,4-5,20-23,26H2,1-3H3;5-16,20-21,23,33H,3-4,17-19,22H2,1-2H3/q+1;;;;/b15-11+;12-9+;13-9+;12-8+;11-7+
InChIKeyKGHKHUFTUIHVDH-QHAGTDCUSA-N
XLogP37.78
TPSA382.92 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds84
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003184.45
LogP ≤ 537.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158867063
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158512755
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158179812
(E)-4-[5-(4-butoxyphenyl)-2-(difluoromethoxy)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158295419
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 162152853
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 157211012
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158231221
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158231222
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158179809
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 161091375
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158178844
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158231220

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 158179807) is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOCCOc1ccc(-c2cc(Cl)c(OC)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(OC(F)(F)F)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4c(C)ncn4CC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cnccc4C)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(S(=O)C(C)C)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4n(CC)cc[n+]4C)cc3)c2)cc1.CCCOc1ccc(-c2ccc(OC(F)F)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cncn4CCC)cc3)c2)cc1.
What is the InChIKey of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?
The InChIKey is KGHKHUFTUIHVDH-QHAGTDCUSA-N. The full InChI is InChI=1S/C38H47N2O5S2.C36H41ClN2O5S.C36H39F3N2O5S.C36H39NO5S.C33H34F2N2O4S/c1-6-8-23-44-24-25-45-35-16-12-31(13-17-35)32-14-20-37(47(43)29(3)4)33(27-32)11-15-34(41)26-30-9-18-36(19-10-30)46(42)28-38-39(5)21-22-40(38)7-2;1-4-6-18-43-19-20-44-33-13-10-28(11-14-33)30-22-29(36(42-3)35(37)23-30)9-12-32(40)21-27-7-15-34(16-8-27)45(41)25-31-24-38-26-39(31)17-5-2;1-4-6-19-44-20-21-45-32-14-10-28(11-15-32)29-12-18-35(46-36(37,38)39)30(23-29)9-13-31(42)22-27-7-16-33(17-8-27)47(43)24-34-26(3)40-25-41(34)5-2;1-4-5-20-41-21-22-42-34-13-9-29(10-14-34)30-11-17-36(40-3)31(24-30)8-12-33(38)23-28-6-15-35(16-7-28)43(39)26-32-25-37-19-18-27(32)2;1-3-17-37-23-36-21-28(37)22-42(39)31-14-5-24(6-15-31)19-29(38)11-7-27-20-26(10-16-32(27)41-33(34)35)25-8-12-30(13-9-25)40-18-4-2/h9-22,27,29H,6-8,23-26,28H2,1-5H3;7-16,22-24,26H,4-6,17-21,25H2,1-3H3;7-18,23,25H,4-6,19-22,24H2,1-3H3;6-19,24-25H,4-5,20-23,26H2,1-3H3;5-16,20-21,23,33H,3-4,17-19,22H2,1-2H3/q+1;;;;/b15-11+;12-9+;13-9+;12-8+;11-7+.
What are the key properties of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 3184.45 g/mol, XLogP of 37.78, 84 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-1-[4-[(1-ethyl-3-methylimidazol-3-ium-2-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]-1-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-(4-propoxyphenyl)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158179807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).