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

C35H26Br2Cl3NO4 — CID 11946846

IUPACethyl (1S,2R,3R,4R,6R)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-cyano-6-(2,4-dichlorophenyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)cc2Cl)C[C@](O)(c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C35H26Br2Cl3NO4/c1-2-45-33(43)34(19-41)28(27-16-15-26(39)17-29(27)40)18-35(44,22-7-11-24(37)12-8-22)31(30(34)20-5-13-25(38)14-6-20)32(42)21-3-9-23(36)10-4-21/h3-17,28,30-31,44H,2,18H2,1H3/t28-,30-,31-,34-,35-/m0/s1
InChIKeyGNUAFQNRAAFJAY-OITDHTSDSA-N
MW790.76 g/mol
LogP9.90
Rot. Bonds7

About 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

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 (PubChem CID 11946846) has the molecular formula C35H26Br2Cl3NO4 and a molecular weight of 790.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (1S,2R,3R,4R,6R)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-cyano-6-(2,4-dichlorophenyl)-4-hydroxycyclohexane-1-carboxylate
PubChem CID11946846
Molecular FormulaC35H26Br2Cl3NO4
Molecular Weight790.76 g/mol
Exact Mass786.93
IUPAC Nameethyl (1S,2R,3R,4R,6R)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-cyano-6-(2,4-dichlorophenyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)cc2Cl)C[C@](O)(c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C35H26Br2Cl3NO4/c1-2-45-33(43)34(19-41)28(27-16-15-26(39)17-29(27)40)18-35(44,22-7-11-24(37)12-8-22)31(30(34)20-5-13-25(38)14-6-20)32(42)21-3-9-23(36)10-4-21/h3-17,28,30-31,44H,2,18H2,1H3/t28-,30-,31-,34-,35-/m0/s1
InChIKeyGNUAFQNRAAFJAY-OITDHTSDSA-N
XLogP9.90
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.76
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)cc2Cl)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,6R)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-cyano-6-(2,4-dichlorophenyl)-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is GNUAFQNRAAFJAY-OITDHTSDSA-N. The full InChI is InChI=1S/C35H26Br2Cl3NO4/c1-2-45-33(43)34(19-41)28(27-16-15-26(39)17-29(27)40)18-35(44,22-7-11-24(37)12-8-22)31(30(34)20-5-13-25(38)14-6-20)32(42)21-3-9-23(36)10-4-21/h3-17,28,30-31,44H,2,18H2,1H3/t28-,30-,31-,34-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 790.76 g/mol, XLogP of 9.90, 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-bromobenzoyl)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-cyano-6-(2,4-dichlorophenyl)-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 11946846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).