2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide

C27H22Cl2N2O3 — CID 18873769

IUPAC2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C1CC=CCC1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H22Cl2N2O3/c28-18-10-13-20(14-11-18)30-26(33)21-8-4-5-9-22(21)27(34)31-24-15-12-19(29)16-23(24)25(32)17-6-2-1-3-7-17/h1-7,10-16,21-22H,8-9H2,(H,30,33)(H,31,34)
InChIKeyBFEPDYMTOVGHHU-UHFFFAOYSA-N
MW493.39 g/mol
LogP6.38
Rot. Bonds6

About 2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide

2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide (PubChem CID 18873769) has the molecular formula C27H22Cl2N2O3 and a molecular weight of 493.39 g/mol. Its IUPAC name is 2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide
PubChem CID18873769
Molecular FormulaC27H22Cl2N2O3
Molecular Weight493.39 g/mol
Exact Mass492.10
IUPAC Name2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C1CC=CCC1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H22Cl2N2O3/c28-18-10-13-20(14-11-18)30-26(33)21-8-4-5-9-22(21)27(34)31-24-15-12-19(29)16-23(24)25(32)17-6-2-1-3-7-17/h1-7,10-16,21-22H,8-9H2,(H,30,33)(H,31,34)
InChIKeyBFEPDYMTOVGHHU-UHFFFAOYSA-N
XLogP6.38
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40548385
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
1-N-(2-benzoyl-4-bromophenyl)-2-N,2-N-diphenylcyclohex-4-ene-1,2-dicarboxamide
CID 19133790
[5-chloro-2-(cyclopropylamino)phenyl]-phenylmethanone
CID 14598884
2-N-(2-chlorophenyl)-1-N-phenylcyclohex-4-ene-1,2-dicarboxamide
CID 18824632
1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea
CID 100639453
2-N-(4-chlorophenyl)-1-N-(4-methylphenyl)cyclohex-4-ene-1,2-dicarboxamide
CID 18873752
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
N-(2-benzoyl-4-methylphenyl)-6-(pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxamide
CID 19133594
1-N-(4-chlorophenyl)-2-N-pyridin-4-ylcyclohex-4-ene-1,2-dicarboxamide
CID 18873761
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 982144
(1S,6R)-6-[[2-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981977

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide?
The IUPAC name of 2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide (CID 18873769) is 2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide?
The canonical SMILES for 2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide is O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C1CC=CCC1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide?
The InChIKey is BFEPDYMTOVGHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O3/c28-18-10-13-20(14-11-18)30-26(33)21-8-4-5-9-22(21)27(34)31-24-15-12-19(29)16-23(24)25(32)17-6-2-1-3-7-17/h1-7,10-16,21-22H,8-9H2,(H,30,33)(H,31,34).
What are the key properties of 2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide?
2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide has a molecular weight of 493.39 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-benzoyl-4-chlorophenyl)-1-N-(4-chlorophenyl)cyclohex-4-ene-1,2-dicarboxamide is sourced from PubChem (CID 18873769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).