6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid

C27H25NO3 — CID 5070403

IUPAC6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(NC(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)O)cc1
InChIInChI=1S/C27H25NO3/c1-18-12-14-21(15-13-18)28-26(29)24-22(19-8-4-2-5-9-19)16-17-23(25(24)27(30)31)20-10-6-3-7-11-20/h2-17,22-25H,1H3,(H,28,29)(H,30,31)
InChIKeyNOCDKRIOXMJXFY-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.39
Rot. Bonds5

About 6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid

6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid (PubChem CID 5070403) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
PubChem CID5070403
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(NC(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)O)cc1
InChIInChI=1S/C27H25NO3/c1-18-12-14-21(15-13-18)28-26(29)24-22(19-8-4-2-5-9-19)16-17-23(25(24)27(30)31)20-10-6-3-7-11-20/h2-17,22-25H,1H3,(H,28,29)(H,30,31)
InChIKeyNOCDKRIOXMJXFY-UHFFFAOYSA-N
XLogP5.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tug-469
CID 46941175
Kartogenin
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2-(4-{[(4-Phenylphenyl)methyl]amino}phenyl)cyclopropane-1-carboxylic acid
CID 24825485
2-((3,4-Dimethylphenyl)carbamoyl)cyclohexanecarboxylic acid
CID 2732796
2-[(1-Naphthylamino)carbonyl]cyclohexanecarboxylic acid
CID 307341
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CID 344833
3-[4-[(4-~{Tert}-butylphenyl)carbonylamino]phenyl]propanoic acid
CID 17341936
(3R)-3-{4-[2-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetamido]phenyl}butanoic acid
CID 23647523
3-(4-{[(4-Phenylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825484
5-Oxo-3-phenyl-5-(4-phenylanilino)pentanoic acid
CID 2812802
3-{[(2-Isopropylphenyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2887075

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid (CID 5070403) is 6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid is Cc1ccc(NC(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)O)cc1.
What is the InChIKey of 6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is NOCDKRIOXMJXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-18-12-14-21(15-13-18)28-26(29)24-22(19-8-4-2-5-9-19)16-17-23(25(24)27(30)31)20-10-6-3-7-11-20/h2-17,22-25H,1H3,(H,28,29)(H,30,31).
What are the key properties of 6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 411.50 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 5070403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).