2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C31H33ClN2O4 — CID 19233345

IUPAC2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCc1cccc(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3cccc(C)c3C)C2c2ccccc2Cl)c1C
InChIInChI=1S/C31H33ClN2O4/c1-17-10-8-14-23(19(17)3)33-29(36)27-25(35)16-31(5,38)28(26(27)21-12-6-7-13-22(21)32)30(37)34-24-15-9-11-18(2)20(24)4/h6-15,26-28,38H,16H2,1-5H3,(H,33,36)(H,34,37)
InChIKeyFTZFCUSWKGVPSU-UHFFFAOYSA-N
MW533.07 g/mol
LogP5.89
Rot. Bonds5

About 2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233345) has the molecular formula C31H33ClN2O4 and a molecular weight of 533.07 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID19233345
Molecular FormulaC31H33ClN2O4
Molecular Weight533.07 g/mol
Exact Mass532.21
IUPAC Name2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCc1cccc(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3cccc(C)c3C)C2c2ccccc2Cl)c1C
InChIInChI=1S/C31H33ClN2O4/c1-17-10-8-14-23(19(17)3)33-29(36)27-25(35)16-31(5,38)28(26(27)21-12-6-7-13-22(21)32)30(37)34-24-15-9-11-18(2)20(24)4/h6-15,26-28,38H,16H2,1-5H3,(H,33,36)(H,34,37)
InChIKeyFTZFCUSWKGVPSU-UHFFFAOYSA-N
XLogP5.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.07
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233413
1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(2-propoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19233947
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233843
(1S,2S,3R,4S)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 28925198
2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233493
1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19233992
4-hydroxy-2-(1H-indol-3-yl)-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 19225050
2-(2,4-dichlorophenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19234029
(1R,2S,3S,4S)-2-(1,3-dimethylpyrazol-4-yl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 40737780
4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide
CID 19225035
(1S,2R,3S,4S)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxo-2-pyridin-2-ylcyclohexane-1,3-dicarboxamide
CID 51679928
2-(4-tert-butylphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 19225064

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of 2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233345) is 2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is Cc1cccc(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3cccc(C)c3C)C2c2ccccc2Cl)c1C.
What is the InChIKey of 2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is FTZFCUSWKGVPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O4/c1-17-10-8-14-23(19(17)3)33-29(36)27-25(35)16-31(5,38)28(26(27)21-12-6-7-13-22(21)32)30(37)34-24-15-9-11-18(2)20(24)4/h6-15,26-28,38H,16H2,1-5H3,(H,33,36)(H,34,37).
What are the key properties of 2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 533.07 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).