ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate

C35H27Cl4NO4 — CID 7271922

IUPACethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)c2ccccc2)[C@@](O)(c2ccccc2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C35H27Cl4NO4/c1-2-44-33(42)34(20-40)25(22-13-15-26(36)28(38)17-22)19-35(43,24-11-7-4-8-12-24)31(32(41)21-9-5-3-6-10-21)30(34)23-14-16-27(37)29(39)18-23/h3-18,25,30-31,43H,2,19H2,1H3/t25-,30+,31-,34+,35-/m0/s1
InChIKeyPWWBCLJSKVOECF-MTVVFAOMSA-N
MW667.42 g/mol
LogP9.03
Rot. Bonds7

About ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate

ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate (PubChem CID 7271922) has the molecular formula C35H27Cl4NO4 and a molecular weight of 667.42 g/mol. Its IUPAC name is ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate
PubChem CID7271922
Molecular FormulaC35H27Cl4NO4
Molecular Weight667.42 g/mol
Exact Mass665.07
IUPAC Nameethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)c2ccccc2)[C@@](O)(c2ccccc2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C35H27Cl4NO4/c1-2-44-33(42)34(20-40)25(22-13-15-26(36)28(38)17-22)19-35(43,24-11-7-4-8-12-24)31(32(41)21-9-5-3-6-10-21)30(34)23-14-16-27(37)29(39)18-23/h3-18,25,30-31,43H,2,19H2,1H3/t25-,30+,31-,34+,35-/m0/s1
InChIKeyPWWBCLJSKVOECF-MTVVFAOMSA-N
XLogP9.03
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.42
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate (CID 7271922) is ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate is CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)c2ccccc2)[C@@](O)(c2ccccc2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate?
The InChIKey is PWWBCLJSKVOECF-MTVVFAOMSA-N. The full InChI is InChI=1S/C35H27Cl4NO4/c1-2-44-33(42)34(20-40)25(22-13-15-26(36)28(38)17-22)19-35(43,24-11-7-4-8-12-24)31(32(41)21-9-5-3-6-10-21)30(34)23-14-16-27(37)29(39)18-23/h3-18,25,30-31,43H,2,19H2,1H3/t25-,30+,31-,34+,35-/m0/s1.
What are the key properties of ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate?
ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate has a molecular weight of 667.42 g/mol, XLogP of 9.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3R,4R,6S)-3-benzoyl-1-cyano-2,6-bis(3,4-dichlorophenyl)-4-hydroxy-4-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 7271922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).