3-(3-acetyloxyphenyl)-2-benzamidoprop-2-enoic acid

C18H15NO5 — CID 4768557

IUPAC3-(3-acetyloxyphenyl)-2-benzamidoprop-2-enoic acid
SMILESCC(=O)Oc1cccc(C=C(NC(=O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C18H15NO5/c1-12(20)24-15-9-5-6-13(10-15)11-16(18(22)23)19-17(21)14-7-3-2-4-8-14/h2-11H,1H3,(H,19,21)(H,22,23)
InChIKeyHTIJSVXNKIPRCK-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.47
Rot. Bonds5

About 3-(3-acetyloxyphenyl)-2-benzamidoprop-2-enoic acid

3-(3-acetyloxyphenyl)-2-benzamidoprop-2-enoic acid (PubChem CID 4768557) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-(3-acetyloxyphenyl)-2-benzamidoprop-2-enoic acid.

Molecular Properties

Compound Name3-(3-acetyloxyphenyl)-2-benzamidoprop-2-enoic acid
PubChem CID4768557
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name3-(3-acetyloxyphenyl)-2-benzamidoprop-2-enoic acid
SMILESCC(=O)Oc1cccc(C=C(NC(=O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C18H15NO5/c1-12(20)24-15-9-5-6-13(10-15)11-16(18(22)23)19-17(21)14-7-3-2-4-8-14/h2-11H,1H3,(H,19,21)(H,22,23)
InChIKeyHTIJSVXNKIPRCK-UHFFFAOYSA-N
XLogP2.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-acetyloxyphenyl)-2-benzamidoprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyloxyphenyl)-2-benzamidoprop-2-enoic acid?
The IUPAC name of 3-(3-acetyloxyphenyl)-2-benzamidoprop-2-enoic acid (CID 4768557) is 3-(3-acetyloxyphenyl)-2-benzamidoprop-2-enoic acid.
What is the SMILES notation for 3-(3-acetyloxyphenyl)-2-benzamidoprop-2-enoic acid?
The canonical SMILES for 3-(3-acetyloxyphenyl)-2-benzamidoprop-2-enoic acid is CC(=O)Oc1cccc(C=C(NC(=O)c2ccccc2)C(=O)O)c1.
What is the InChIKey of 3-(3-acetyloxyphenyl)-2-benzamidoprop-2-enoic acid?
The InChIKey is HTIJSVXNKIPRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-12(20)24-15-9-5-6-13(10-15)11-16(18(22)23)19-17(21)14-7-3-2-4-8-14/h2-11H,1H3,(H,19,21)(H,22,23).
What are the key properties of 3-(3-acetyloxyphenyl)-2-benzamidoprop-2-enoic acid?
3-(3-acetyloxyphenyl)-2-benzamidoprop-2-enoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyloxyphenyl)-2-benzamidoprop-2-enoic acid is sourced from PubChem (CID 4768557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).