3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid

C17H15NO3 — CID 76907328

IUPAC3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCN(C(=O)c1cccc(C=CC(=O)O)c1)c1ccccc1
InChIInChI=1S/C17H15NO3/c1-18(15-8-3-2-4-9-15)17(21)14-7-5-6-13(12-14)10-11-16(19)20/h2-12H,1H3,(H,19,20)
InChIKeyLJCVFKBQQIFFRO-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.06
Rot. Bonds4

About 3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid

3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76907328) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID76907328
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCN(C(=O)c1cccc(C=CC(=O)O)c1)c1ccccc1
InChIInChI=1S/C17H15NO3/c1-18(15-8-3-2-4-9-15)17(21)14-7-5-6-13(12-14)10-11-16(19)20/h2-12H,1H3,(H,19,20)
InChIKeyLJCVFKBQQIFFRO-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[methyl-[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoic acid
CID 155125622
(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231066
3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971727
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519
3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76927609
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334
(E)-3-[3-[2-ethoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81061843
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
N-methyl-4-[(E)-2-[4-[methyl(phenyl)carbamoyl]phenyl]ethenyl]-N-phenylbenzamide
CID 134109031
3-[4-(N-methylanilino)phenyl]prop-2-enoic acid
CID 74580701
N-methyl-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-phenylbenzamide
CID 17227789

Frequently Asked Questions

What is the IUPAC name of 3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid (CID 76907328) is 3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid is CN(C(=O)c1cccc(C=CC(=O)O)c1)c1ccccc1.
What is the InChIKey of 3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is LJCVFKBQQIFFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-18(15-8-3-2-4-9-15)17(21)14-7-5-6-13(12-14)10-11-16(19)20/h2-12H,1H3,(H,19,20).
What are the key properties of 3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid?
3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).