3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid

C17H15NO3 — CID 178084000

IUPAC3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1cc(C(=O)O)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C17H15NO3/c1-3-16(19)18-15-9-13(8-14(10-15)17(20)21)12-6-4-11(2)5-7-12/h3-10H,1H2,2H3,(H,18,19)(H,20,21)
InChIKeyWTOFKHOSIBQCMS-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.48
Rot. Bonds4

About 3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid

3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid (PubChem CID 178084000) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid
PubChem CID178084000
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1cc(C(=O)O)cc(-c2ccc(C)cc2)c1
InChIInChI=1S/C17H15NO3/c1-3-16(19)18-15-9-13(8-14(10-15)17(20)21)12-6-4-11(2)5-7-12/h3-10H,1H2,2H3,(H,18,19)(H,20,21)
InChIKeyWTOFKHOSIBQCMS-UHFFFAOYSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632
3-(4-methoxyphenyl)-5-[(4-methylbenzoyl)amino]benzoic acid
CID 164625810
6-methylazulene-2-carboxylic acid
CID 57055895
4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzoic acid
CID 146637171
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
N-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide
CID 139018868
prop-2-enoic acid;1,4-xylene
CID 67822281
3-[[3-(4-methylphenyl)phenyl]carbamoyl]benzoic acid
CID 143217956
N-(4-pyrimidin-5-ylphenyl)prop-2-enamide
CID 166406957
N-(4-amino-3-methylphenyl)prop-2-enamide
CID 90104581
CID 177364720
CID 177364720
N-(3-cyano-5-methylphenyl)prop-2-enamide
CID 131071648

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid?
The IUPAC name of 3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid (CID 178084000) is 3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid.
What is the SMILES notation for 3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid?
The canonical SMILES for 3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid is C=CC(=O)Nc1cc(C(=O)O)cc(-c2ccc(C)cc2)c1.
What is the InChIKey of 3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid?
The InChIKey is WTOFKHOSIBQCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-3-16(19)18-15-9-13(8-14(10-15)17(20)21)12-6-4-11(2)5-7-12/h3-10H,1H2,2H3,(H,18,19)(H,20,21).
What are the key properties of 3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid?
3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(prop-2-enoylamino)benzoic acid is sourced from PubChem (CID 178084000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).