ethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate

C35H41FO5S — CID 58292296

IUPACethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(-c2ccc(S(=O)(=O)CC3CCC(C(=O)C[C@H](C)c4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C35H41FO5S/c1-3-41-35(38)6-4-5-26-7-11-29(12-8-26)30-17-21-33(22-18-30)42(39,40)24-27-9-13-31(14-10-27)34(37)23-25(2)28-15-19-32(36)20-16-28/h7-8,11-12,15-22,25,27,31H,3-6,9-10,13-14,23-24H2,1-2H3/t25-,27?,31?/m0/s1
InChIKeyDNQOYPAIASBRMJ-GTTXLTHQSA-N
MW592.77 g/mol
LogP7.72
Rot. Bonds13

About ethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate

ethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate (PubChem CID 58292296) has the molecular formula C35H41FO5S and a molecular weight of 592.77 g/mol. Its IUPAC name is ethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate
PubChem CID58292296
Molecular FormulaC35H41FO5S
Molecular Weight592.77 g/mol
Exact Mass592.27
IUPAC Nameethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(-c2ccc(S(=O)(=O)CC3CCC(C(=O)C[C@H](C)c4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C35H41FO5S/c1-3-41-35(38)6-4-5-26-7-11-29(12-8-26)30-17-21-33(22-18-30)42(39,40)24-27-9-13-31(14-10-27)34(37)23-25(2)28-15-19-32(36)20-16-28/h7-8,11-12,15-22,25,27,31H,3-6,9-10,13-14,23-24H2,1-2H3/t25-,27?,31?/m0/s1
InChIKeyDNQOYPAIASBRMJ-GTTXLTHQSA-N
XLogP7.72
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate with MolForge

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Related Compounds

4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate
CID 135019282
Ethyl 2-(3-fluoro-4-phenylphenyl)-2-(4-methylphenyl)sulfonylacetate
CID 12831606
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propanoate
CID 16755364
Ethyl 4-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-oxobutanoate
CID 18629180
Methyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylate
CID 22917299
Methyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylate
CID 22917615
Ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
CID 58291922
(3S)-1-[4-[[4-[4-(1,1-difluoroethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
CID 58291976
(3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one
CID 58291991
1-O-benzyl 4-O-[(2S)-4-oxo-2-phenyl-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]butyl] butanedioate
CID 58291997

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate?
The IUPAC name of ethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate (CID 58292296) is ethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate?
The canonical SMILES for ethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate is CCOC(=O)CCCc1ccc(-c2ccc(S(=O)(=O)CC3CCC(C(=O)C[C@H](C)c4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate?
The InChIKey is DNQOYPAIASBRMJ-GTTXLTHQSA-N. The full InChI is InChI=1S/C35H41FO5S/c1-3-41-35(38)6-4-5-26-7-11-29(12-8-26)30-17-21-33(22-18-30)42(39,40)24-27-9-13-31(14-10-27)34(37)23-25(2)28-15-19-32(36)20-16-28/h7-8,11-12,15-22,25,27,31H,3-6,9-10,13-14,23-24H2,1-2H3/t25-,27?,31?/m0/s1.
What are the key properties of ethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate?
ethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate has a molecular weight of 592.77 g/mol, XLogP of 7.72, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-[[4-[(3S)-3-(4-fluorophenyl)butanoyl]cyclohexyl]methylsulfonyl]phenyl]phenyl]butanoate is sourced from PubChem (CID 58292296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).