2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid

C32H34N2O6 — CID 19224936

IUPAC2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid
SMILESCc1ccc(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3ccc(C)cc3C)C2c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C32H34N2O6/c1-17-10-12-23(19(3)14-17)33-29(36)27-25(35)16-32(5,40)28(26(27)21-8-6-7-9-22(21)31(38)39)30(37)34-24-13-11-18(2)15-20(24)4/h6-15,26-28,40H,16H2,1-5H3,(H,33,36)(H,34,37)(H,38,39)
InChIKeyPRLRSAYWGPGRLW-UHFFFAOYSA-N
MW542.63 g/mol
LogP4.94
Rot. Bonds6

About 2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid

2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid (PubChem CID 19224936) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid.

Molecular Properties

Compound Name2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid
PubChem CID19224936
Molecular FormulaC32H34N2O6
Molecular Weight542.63 g/mol
Exact Mass542.24
IUPAC Name2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid
SMILESCc1ccc(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3ccc(C)cc3C)C2c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C32H34N2O6/c1-17-10-12-23(19(3)14-17)33-29(36)27-25(35)16-32(5,40)28(26(27)21-8-6-7-9-22(21)31(38)39)30(37)34-24-13-11-18(2)15-20(24)4/h6-15,26-28,40H,16H2,1-5H3,(H,33,36)(H,34,37)(H,38,39)
InChIKeyPRLRSAYWGPGRLW-UHFFFAOYSA-N
XLogP4.94
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid?
The IUPAC name of 2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid (CID 19224936) is 2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid.
What is the SMILES notation for 2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid?
The canonical SMILES for 2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid is Cc1ccc(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3ccc(C)cc3C)C2c2ccccc2C(=O)O)c(C)c1.
What is the InChIKey of 2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid?
The InChIKey is PRLRSAYWGPGRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-17-10-12-23(19(3)14-17)33-29(36)27-25(35)16-32(5,40)28(26(27)21-8-6-7-9-22(21)31(38)39)30(37)34-24-13-11-18(2)15-20(24)4/h6-15,26-28,40H,16H2,1-5H3,(H,33,36)(H,34,37)(H,38,39).
What are the key properties of 2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid?
2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid has a molecular weight of 542.63 g/mol, XLogP of 4.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid is sourced from PubChem (CID 19224936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).