6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C22H22N2O4 — CID 2970022

IUPAC6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C22H22N2O4/c1-24(17-7-3-2-4-8-17)21(26)15-11-13-16(14-12-15)23-20(25)18-9-5-6-10-19(18)22(27)28/h2-8,11-14,18-19H,9-10H2,1H3,(H,23,25)(H,27,28)
InChIKeyQFWFOAATDWZGLO-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.57
Rot. Bonds5

About 6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2970022) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2970022
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C22H22N2O4/c1-24(17-7-3-2-4-8-17)21(26)15-11-13-16(14-12-15)23-20(25)18-9-5-6-10-19(18)22(27)28/h2-8,11-14,18-19H,9-10H2,1H3,(H,23,25)(H,27,28)
InChIKeyQFWFOAATDWZGLO-UHFFFAOYSA-N
XLogP3.57
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.57
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

(1R,6R)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6977837
(1S,6S)-6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6977834
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
(1R,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802027
(1S,6R)-6-[(4-carbamoylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802032
4-acetamido-N-methyl-N-phenylbenzamide
CID 669468
(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795296
4-[[6-[(4-carboxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873811
6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42935051
6-[[4-(2-methylpropylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56816645

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2970022) is 6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CN(C(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QFWFOAATDWZGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-24(17-7-3-2-4-8-17)21(26)15-11-13-16(14-12-15)23-20(25)18-9-5-6-10-19(18)22(27)28/h2-8,11-14,18-19H,9-10H2,1H3,(H,23,25)(H,27,28).
What are the key properties of 6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2970022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).