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

C37H33Cl2NO4 — CID 11946864

IUPACethyl (1S,2R,3R,4R,6R)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(2-methylphenyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@@H](c2ccccc2C)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1C
InChIInChI=1S/C37H33Cl2NO4/c1-4-44-35(42)36(22-40)31(29-11-7-5-9-23(29)2)21-37(43,26-15-19-28(39)20-16-26)33(32(36)30-12-8-6-10-24(30)3)34(41)25-13-17-27(38)18-14-25/h5-20,31-33,43H,4,21H2,1-3H3/t31-,32+,33+,36+,37+/m1/s1
InChIKeyJFLNVJYZFUGLFX-HVHRWFTHSA-N
MW626.58 g/mol
LogP8.34
Rot. Bonds7

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

ethyl (1S,2R,3R,4R,6R)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(2-methylphenyl)cyclohexane-1-carboxylate (PubChem CID 11946864) has the molecular formula C37H33Cl2NO4 and a molecular weight of 626.58 g/mol. Its IUPAC name is ethyl (1S,2R,3R,4R,6R)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(2-methylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,4R,6R)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(2-methylphenyl)cyclohexane-1-carboxylate
PubChem CID11946864
Molecular FormulaC37H33Cl2NO4
Molecular Weight626.58 g/mol
Exact Mass625.18
IUPAC Nameethyl (1S,2R,3R,4R,6R)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(2-methylphenyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@@H](c2ccccc2C)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1C
InChIInChI=1S/C37H33Cl2NO4/c1-4-44-35(42)36(22-40)31(29-11-7-5-9-23(29)2)21-37(43,26-15-19-28(39)20-16-26)33(32(36)30-12-8-6-10-24(30)3)34(41)25-13-17-27(38)18-14-25/h5-20,31-33,43H,4,21H2,1-3H3/t31-,32+,33+,36+,37+/m1/s1
InChIKeyJFLNVJYZFUGLFX-HVHRWFTHSA-N
XLogP8.34
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.58
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,4R,6R)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(2-methylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of 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) is ethyl (1S,2R,3R,4R,6R)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(2-methylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,4R,6R)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(2-methylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,4R,6R)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(2-methylphenyl)cyclohexane-1-carboxylate is CCOC(=O)[C@@]1(C#N)[C@@H](c2ccccc2C)C[C@](O)(c2ccc(Cl)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1C.
What is the InChIKey of ethyl (1S,2R,3R,4R,6R)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(2-methylphenyl)cyclohexane-1-carboxylate?
The InChIKey is JFLNVJYZFUGLFX-HVHRWFTHSA-N. The full InChI is InChI=1S/C37H33Cl2NO4/c1-4-44-35(42)36(22-40)31(29-11-7-5-9-23(29)2)21-37(43,26-15-19-28(39)20-16-26)33(32(36)30-12-8-6-10-24(30)3)34(41)25-13-17-27(38)18-14-25/h5-20,31-33,43H,4,21H2,1-3H3/t31-,32+,33+,36+,37+/m1/s1.
What are the key properties of ethyl (1S,2R,3R,4R,6R)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(2-methylphenyl)cyclohexane-1-carboxylate?
ethyl (1S,2R,3R,4R,6R)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(2-methylphenyl)cyclohexane-1-carboxylate has a molecular weight of 626.58 g/mol, XLogP of 8.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,4R,6R)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-bis(2-methylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 11946864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).