2-(2,4-dichlorophenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C31H32Cl2N2O4 — CID 19234029

IUPAC2-(2,4-dichlorophenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCc1ccc(C)c(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3cc(C)ccc3C)C2c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C31H32Cl2N2O4/c1-16-6-8-18(3)23(12-16)34-29(37)27-25(36)15-31(5,39)28(26(27)21-11-10-20(32)14-22(21)33)30(38)35-24-13-17(2)7-9-19(24)4/h6-14,26-28,39H,15H2,1-5H3,(H,34,37)(H,35,38)
InChIKeyYTGYJRAWHKHRDH-UHFFFAOYSA-N
MW567.51 g/mol
LogP6.54
Rot. Bonds5

About 2-(2,4-dichlorophenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

2-(2,4-dichlorophenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19234029) has the molecular formula C31H32Cl2N2O4 and a molecular weight of 567.51 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID19234029
Molecular FormulaC31H32Cl2N2O4
Molecular Weight567.51 g/mol
Exact Mass566.17
IUPAC Name2-(2,4-dichlorophenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCc1ccc(C)c(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3cc(C)ccc3C)C2c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C31H32Cl2N2O4/c1-16-6-8-18(3)23(12-16)34-29(37)27-25(36)15-31(5,39)28(26(27)21-11-10-20(32)14-22(21)33)30(38)35-24-13-17(2)7-9-19(24)4/h6-14,26-28,39H,15H2,1-5H3,(H,34,37)(H,35,38)
InChIKeyYTGYJRAWHKHRDH-UHFFFAOYSA-N
XLogP6.54
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.51
LogP ≤ 56.54
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

2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233975
2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233345
1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19233406
(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-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid
CID 19224936
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(3-methylthiophen-2-yl)-6-oxocyclohexane-1,3-dicarboxamide
CID 19224923
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224927
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233458
methyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate
CID 19224947
1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide
CID 19233860
1-N,3-N-bis(2,5-dimethylphenyl)-2-(2-ethoxynaphthalen-1-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233622
(1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 100893587

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of 2-(2,4-dichlorophenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19234029) is 2-(2,4-dichlorophenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for 2-(2,4-dichlorophenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is Cc1ccc(C)c(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3cc(C)ccc3C)C2c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is YTGYJRAWHKHRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N2O4/c1-16-6-8-18(3)23(12-16)34-29(37)27-25(36)15-31(5,39)28(26(27)21-11-10-20(32)14-22(21)33)30(38)35-24-13-17(2)7-9-19(24)4/h6-14,26-28,39H,15H2,1-5H3,(H,34,37)(H,35,38).
What are the key properties of 2-(2,4-dichlorophenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
2-(2,4-dichlorophenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 567.51 g/mol, XLogP of 6.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19234029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).