2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid

C17H15NO3 — CID 54292145

IUPAC2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
SMILESCc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H15NO3/c1-12-6-8-13(9-7-12)10-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)
InChIKeyRYGGYSHFHOMWTD-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.35
Rot. Bonds4

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

2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid (PubChem CID 54292145) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
PubChem CID54292145
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
SMILESCc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H15NO3/c1-12-6-8-13(9-7-12)10-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)
InChIKeyRYGGYSHFHOMWTD-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
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

2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid
CID 11573155
N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 34735632
N-benzyl-N-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]benzamide
CID 4937429
N-[(4-methylphenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 17320578
(E)-N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 17271699
2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 67889860
2-(3-phenylprop-2-enoylamino)benzoate
CID 6935692
2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 68947325
2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
CID 54554141
2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 22724720
2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid
CID 67531419
2-[[(E)-3-[4-(2,3-dihydro-1H-inden-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 142690906

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid (CID 54292145) is 2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid is Cc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid?
The InChIKey is RYGGYSHFHOMWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12-6-8-13(9-7-12)10-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid?
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 54292145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).