(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-4-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[3-[4-(2-methoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

C209H240N14O24S6 — CID 157481485

IUPAC(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-4-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[3-[4-(2-methoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
SMILESCCCCOCCOc1ccc(-c2ccc(C)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(C)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4cncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2cccc(/C(C)=C/C(=O)Nc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2cccc(/C(C)=C/C(=O)Nc3ccc([S@](=O)Cc4cncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2cccc(/C=C/C(=O)Cc3ccc([S@](=O)Cc4cncn4CCC)cc3)c2)cc1.CCCn1cncc1C[S@](=O)c1ccc(CC(=O)/C=C/c2cccc(-c3ccc(OCCOC)cc3)c2)cc1
InChIInChI=1S/2C36H42N2O4S.2C35H41N3O4S.C35H40N2O4S.C32H34N2O4S/c2*1-4-6-20-41-21-22-42-35-15-12-30(13-16-35)32-10-7-28(3)31(24-32)11-14-34(39)23-29-8-17-36(18-9-29)43(40)26-33-25-37-27-38(33)19-5-2;2*1-4-6-19-41-20-21-42-33-14-10-28(11-15-33)30-9-7-8-29(23-30)27(3)22-35(39)37-31-12-16-34(17-13-31)43(40)25-32-24-36-26-38(32)18-5-2;1-3-5-20-40-21-22-41-34-15-12-30(13-16-34)31-8-6-7-28(23-31)9-14-33(38)24-29-10-17-35(18-11-29)42(39)26-32-25-36-27-37(32)19-4-2;1-3-17-34-24-33-22-29(34)23-39(36)32-15-8-26(9-16-32)21-30(35)12-7-25-5-4-6-28(20-25)27-10-13-31(14-11-27)38-19-18-37-2/h2*7-18,24-25,27H,4-6,19-23,26H2,1-3H3;2*7-17,22-24,26H,4-6,18-21,25H2,1-3H3,(H,37,39);6-18,23,25,27H,3-5,19-22,24,26H2,1-2H3;4-16,20,22,24H,3,17-19,21,23H2,1-2H3/b2*14-11+;2*27-22+;14-9+;12-7+/t4*43-;42-;39-/m101010/s1
InChIKeyBWFDQVBFYSROLH-QPHWPFHMSA-N
MW3524.69 g/mol
LogP43.61
Rot. Bonds97

About (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-4-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[3-[4-(2-methoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-4-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[3-[4-(2-methoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 157481485) has the molecular formula C209H240N14O24S6 and a molecular weight of 3524.69 g/mol. Its IUPAC name is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-4-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[3-[4-(2-methoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-4-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[3-[4-(2-methoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
PubChem CID157481485
Molecular FormulaC209H240N14O24S6
Molecular Weight3524.69 g/mol
Exact Mass3521.63
IUPAC Name(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-4-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[3-[4-(2-methoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
SMILESCCCCOCCOc1ccc(-c2ccc(C)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(C)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4cncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2cccc(/C(C)=C/C(=O)Nc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2cccc(/C(C)=C/C(=O)Nc3ccc([S@](=O)Cc4cncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2cccc(/C=C/C(=O)Cc3ccc([S@](=O)Cc4cncn4CCC)cc3)c2)cc1.CCCn1cncc1C[S@](=O)c1ccc(CC(=O)/C=C/c2cccc(-c3ccc(OCCOC)cc3)c2)cc1
InChIInChI=1S/2C36H42N2O4S.2C35H41N3O4S.C35H40N2O4S.C32H34N2O4S/c2*1-4-6-20-41-21-22-42-35-15-12-30(13-16-35)32-10-7-28(3)31(24-32)11-14-34(39)23-29-8-17-36(18-9-29)43(40)26-33-25-37-27-38(33)19-5-2;2*1-4-6-19-41-20-21-42-33-14-10-28(11-15-33)30-9-7-8-29(23-30)27(3)22-35(39)37-31-12-16-34(17-13-31)43(40)25-32-24-36-26-38(32)18-5-2;1-3-5-20-40-21-22-41-34-15-12-30(13-16-34)31-8-6-7-28(23-31)9-14-33(38)24-29-10-17-35(18-11-29)42(39)26-32-25-36-27-37(32)19-4-2;1-3-17-34-24-33-22-29(34)23-39(36)32-15-8-26(9-16-32)21-30(35)12-7-25-5-4-6-28(20-25)27-10-13-31(14-11-27)38-19-18-37-2/h2*7-18,24-25,27H,4-6,19-23,26H2,1-3H3;2*7-17,22-24,26H,4-6,18-21,25H2,1-3H3,(H,37,39);6-18,23,25,27H,3-5,19-22,24,26H2,1-2H3;4-16,20,22,24H,3,17-19,21,23H2,1-2H3/b2*14-11+;2*27-22+;14-9+;12-7+/t4*43-;42-;39-/m101010/s1
InChIKeyBWFDQVBFYSROLH-QPHWPFHMSA-N
XLogP43.61
TPSA446.58 Ų
H-Bond Donors2
H-Bond Acceptors36
Rotatable Bonds97
Heavy Atoms253
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003524.69
LogP ≤ 543.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-4-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[3-[4-(2-methoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

(6E)-9-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide
CID 11700429
(7E)-10-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide
CID 11520480
(7E)-10-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide
CID 11520510
(6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide
CID 11527691
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
CID 142369930
(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[[2-[1-[5-[[4-[[(E)-3-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]imidazol-1-yl]propyl]-3-butylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
CID 142369935
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
CID 142369998
(E)-3-[5-[4-[2-[6-[5-[[4-[[(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]prop-2-enoyl]amino]phenyl]sulfinylmethyl]-4-methylimidazol-1-yl]hexoxy]ethoxy]phenyl]-2-fluorophenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 142370030
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
CID 142370053
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 142370054
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-[5-[5-[2-[4-[3-[(E)-3-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-(trifluoromethyl)phenyl]phenoxy]ethoxy]pentyl]-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
CID 142370068
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[(S)-[3-[6-[2-[4-[3-[(E)-3-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-4-methoxyphenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
CID 142370069

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-4-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[3-[4-(2-methoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-4-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[3-[4-(2-methoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 157481485) is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-4-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[3-[4-(2-methoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-4-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[3-[4-(2-methoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-4-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[3-[4-(2-methoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOCCOc1ccc(-c2ccc(C)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(C)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4cncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2cccc(/C(C)=C/C(=O)Nc3ccc([S@@](=O)Cc4cncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2cccc(/C(C)=C/C(=O)Nc3ccc([S@](=O)Cc4cncn4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2cccc(/C=C/C(=O)Cc3ccc([S@](=O)Cc4cncn4CCC)cc3)c2)cc1.CCCn1cncc1C[S@](=O)c1ccc(CC(=O)/C=C/c2cccc(-c3ccc(OCCOC)cc3)c2)cc1.
What is the InChIKey of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-4-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[3-[4-(2-methoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?
The InChIKey is BWFDQVBFYSROLH-QPHWPFHMSA-N. The full InChI is InChI=1S/2C36H42N2O4S.2C35H41N3O4S.C35H40N2O4S.C32H34N2O4S/c2*1-4-6-20-41-21-22-42-35-15-12-30(13-16-35)32-10-7-28(3)31(24-32)11-14-34(39)23-29-8-17-36(18-9-29)43(40)26-33-25-37-27-38(33)19-5-2;2*1-4-6-19-41-20-21-42-33-14-10-28(11-15-33)30-9-7-8-29(23-30)27(3)22-35(39)37-31-12-16-34(17-13-31)43(40)25-32-24-36-26-38(32)18-5-2;1-3-5-20-40-21-22-41-34-15-12-30(13-16-34)31-8-6-7-28(23-31)9-14-33(38)24-29-10-17-35(18-11-29)42(39)26-32-25-36-27-37(32)19-4-2;1-3-17-34-24-33-22-29(34)23-39(36)32-15-8-26(9-16-32)21-30(35)12-7-25-5-4-6-28(20-25)27-10-13-31(14-11-27)38-19-18-37-2/h2*7-18,24-25,27H,4-6,19-23,26H2,1-3H3;2*7-17,22-24,26H,4-6,18-21,25H2,1-3H3,(H,37,39);6-18,23,25,27H,3-5,19-22,24,26H2,1-2H3;4-16,20,22,24H,3,17-19,21,23H2,1-2H3/b2*14-11+;2*27-22+;14-9+;12-7+/t4*43-;42-;39-/m101010/s1.
What are the key properties of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-4-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[3-[4-(2-methoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-4-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[3-[4-(2-methoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 3524.69 g/mol, XLogP of 43.61, 97 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methylphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-2-enamide;(E)-4-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[3-[4-(2-methoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157481485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).