2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid

C18H16N2O4 — CID 139795518

IUPAC2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid
SMILESCC(=O)NC(=Cc1ccccc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H16N2O4/c1-12(21)19-16(11-13-7-3-2-4-8-13)17(22)20-15-10-6-5-9-14(15)18(23)24/h2-11H,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyIPDQQMPGIBULCY-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.50
Rot. Bonds5

About 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid

2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid (PubChem CID 139795518) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid
PubChem CID139795518
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid
SMILESCC(=O)NC(=Cc1ccccc1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H16N2O4/c1-12(21)19-16(11-13-7-3-2-4-8-13)17(22)20-15-10-6-5-9-14(15)18(23)24/h2-11H,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyIPDQQMPGIBULCY-UHFFFAOYSA-N
XLogP2.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-(2-hydroxyphenyl)-3-phenylprop-2-enamide
CID 4947897
(Z)-2-acetamido-N-(2-chlorophenyl)-3-phenylprop-2-enamide
CID 21226623
2-acetamido-N-(4-acetamidophenyl)-3-phenylprop-2-enamide
CID 3527723
(Z)-2-acetamido-3-phenyl-N-(2-phenylmethoxyphenyl)prop-2-enamide
CID 17093528
2-acetamido-N-(2-hydroxy-5-methylphenyl)-3-phenylprop-2-enamide
CID 4947896
N-(3-hydrazinyl-3-oxo-1-phenylprop-1-en-2-yl)acetamide
CID 53412410
(Z)-2-acetamido-3-phenyl-N-(4-phenylphenyl)prop-2-enamide
CID 9206311
(Z)-2-acetamido-N-(3-hydroxyphenyl)-3-phenylprop-2-enamide
CID 6537620
2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292276
CID 170843062
CID 170843062
N-[(Z)-3-(2,2-dimethylhydrazinyl)-3-oxo-1-phenylprop-1-en-2-yl]acetamide
CID 9163961
2-acetamido-N-butan-2-yl-3-phenylprop-2-enamide
CID 5008732

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid?
The IUPAC name of 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid (CID 139795518) is 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid?
The canonical SMILES for 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid is CC(=O)NC(=Cc1ccccc1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid?
The InChIKey is IPDQQMPGIBULCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-12(21)19-16(11-13-7-3-2-4-8-13)17(22)20-15-10-6-5-9-14(15)18(23)24/h2-11H,1H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid?
2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid has a molecular weight of 324.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid is sourced from PubChem (CID 139795518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).