ethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate

C37H33Cl2NO6 — CID 124764680

IUPACethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(c2ccc(Cl)cc2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C37H33Cl2NO6/c1-4-46-35(42)36(22-40)31(23-7-17-29(44-2)18-8-23)21-37(43,26-11-15-28(39)16-12-26)33(34(41)25-5-13-27(38)14-6-25)32(36)24-9-19-30(45-3)20-10-24/h5-20,31-33,43H,4,21H2,1-3H3/t31-,32+,33+,36+,37-/m0/s1
InChIKeyGBJXNJYFFXVPQP-ZQBSIFDSSA-N
MW658.58 g/mol
LogP7.74
Rot. Bonds9

About ethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate

ethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate (PubChem CID 124764680) has the molecular formula C37H33Cl2NO6 and a molecular weight of 658.58 g/mol. Its IUPAC name is ethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate
PubChem CID124764680
Molecular FormulaC37H33Cl2NO6
Molecular Weight658.58 g/mol
Exact Mass657.17
IUPAC Nameethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(c2ccc(Cl)cc2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C37H33Cl2NO6/c1-4-46-35(42)36(22-40)31(23-7-17-29(44-2)18-8-23)21-37(43,26-11-15-28(39)16-12-26)33(34(41)25-5-13-27(38)14-6-25)32(36)24-9-19-30(45-3)20-10-24/h5-20,31-33,43H,4,21H2,1-3H3/t31-,32+,33+,36+,37-/m0/s1
InChIKeyGBJXNJYFFXVPQP-ZQBSIFDSSA-N
XLogP7.74
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.58
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate
CID 99682372
ethyl (1R,2S,3R,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-diphenylcyclohexane-1-carboxylate
CID 124764612
ethyl (1R,2S,3S,4R,6S)-3-benzoyl-1-cyano-4-hydroxy-2,4,6-triphenylcyclohexane-1-carboxylate
CID 124723949
ethyl (1S,2R,3R,4R,6R)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-cyano-6-(2,4-dichlorophenyl)-4-hydroxycyclohexane-1-carboxylate
CID 11946846
ethyl (1S,2R,3R,4R,6R)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(2-methylphenyl)cyclohexane-1-carboxylate
CID 11946864
ethyl (1R,2S,3S,4R,6R)-3-(4-chlorobenzoyl)-2,6-bis(2-chlorophenyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate
CID 124826777
4-[5-cyano-5-ethoxycarbonyl-2-hydroxy-2-[4-[hydroxy(oxido)azaniumyl]phenyl]-4,6-diphenylcyclohexanecarbonyl]-N-hydroxybenzeneamine oxide
CID 21142478
ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate
CID 7271922
ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324
methyl (1R,2R,3R,4R,6S)-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-3-(naphthalene-2-carbonyl)-4-naphthalen-2-ylcyclohexane-1-carboxylate
CID 99682607
ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124745777
(2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
CID 26475608

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate (CID 124764680) is ethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate is CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(c2ccc(Cl)cc2)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate?
The InChIKey is GBJXNJYFFXVPQP-ZQBSIFDSSA-N. The full InChI is InChI=1S/C37H33Cl2NO6/c1-4-46-35(42)36(22-40)31(23-7-17-29(44-2)18-8-23)21-37(43,26-11-15-28(39)16-12-26)33(34(41)25-5-13-27(38)14-6-25)32(36)24-9-19-30(45-3)20-10-24/h5-20,31-33,43H,4,21H2,1-3H3/t31-,32+,33+,36+,37-/m0/s1.
What are the key properties of ethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate?
ethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate has a molecular weight of 658.58 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3S,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(4-methoxyphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 124764680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).