ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate

C35H27Br2Cl2NO4 — CID 99682372

IUPACethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C35H27Br2Cl2NO4/c1-2-44-33(42)34(20-40)29(21-5-15-27(38)16-6-21)19-35(43,24-9-13-26(37)14-10-24)31(30(34)22-7-17-28(39)18-8-22)32(41)23-3-11-25(36)12-4-23/h3-18,29-31,43H,2,19H2,1H3/t29-,30-,31-,34-,35-/m0/s1
InChIKeyMJIDTFLOMGOJSN-WXNYECDESA-N
MW756.32 g/mol
LogP9.25
Rot. Bonds7

About ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate

ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate (PubChem CID 99682372) has the molecular formula C35H27Br2Cl2NO4 and a molecular weight of 756.32 g/mol. Its IUPAC name is ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate
PubChem CID99682372
Molecular FormulaC35H27Br2Cl2NO4
Molecular Weight756.32 g/mol
Exact Mass752.97
IUPAC Nameethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C35H27Br2Cl2NO4/c1-2-44-33(42)34(20-40)29(21-5-15-27(38)16-6-21)19-35(43,24-9-13-26(37)14-10-24)31(30(34)22-7-17-28(39)18-8-22)32(41)23-3-11-25(36)12-4-23/h3-18,29-31,43H,2,19H2,1H3/t29-,30-,31-,34-,35-/m0/s1
InChIKeyMJIDTFLOMGOJSN-WXNYECDESA-N
XLogP9.25
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.32
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,2S,3R,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-diphenylcyclohexane-1-carboxylate
CID 124764612
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 (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
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-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 (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
CID 124747878
ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324
(2S,3S,4S,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
CID 26475608
(2S,3R,4R,6S)-3-benzoyl-4-hydroxy-2,6-bis(4-methylphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile
CID 100884599

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of 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) is ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)cc2)C[C@](O)(c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is MJIDTFLOMGOJSN-WXNYECDESA-N. The full InChI is InChI=1S/C35H27Br2Cl2NO4/c1-2-44-33(42)34(20-40)29(21-5-15-27(38)16-6-21)19-35(43,24-9-13-26(37)14-10-24)31(30(34)22-7-17-28(39)18-8-22)32(41)23-3-11-25(36)12-4-23/h3-18,29-31,43H,2,19H2,1H3/t29-,30-,31-,34-,35-/m0/s1.
What are the key properties of ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate?
ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 756.32 g/mol, XLogP of 9.25, 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,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 99682372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).