2-benzoyl-3-ethoxyprop-2-enoic acid

C12H12O4 — CID 54394152

IUPAC2-benzoyl-3-ethoxyprop-2-enoic acid
SMILESCCOC=C(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C12H12O4/c1-2-16-8-10(12(14)15)11(13)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15)
InChIKeyVISYPTDDWLOSGX-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.87
Rot. Bonds5

About 2-benzoyl-3-ethoxyprop-2-enoic acid

2-benzoyl-3-ethoxyprop-2-enoic acid (PubChem CID 54394152) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-benzoyl-3-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-benzoyl-3-ethoxyprop-2-enoic acid
PubChem CID54394152
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name2-benzoyl-3-ethoxyprop-2-enoic acid
SMILESCCOC=C(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C12H12O4/c1-2-16-8-10(12(14)15)11(13)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15)
InChIKeyVISYPTDDWLOSGX-UHFFFAOYSA-N
XLogP1.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-benzoyl-3-ethoxyprop-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

Related Compounds

(Z)-2-benzoyl-3-ethoxyprop-2-enoic acid
CID 18689851
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
(2E)-2-(ethoxymethylidene)-1,4-diphenylbut-3-yn-1-one
CID 102203131
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
3-ethoxy-2-phenylprop-2-enamide
CID 66596692
dibenzyl 2-(ethoxymethylidene)propanedioate
CID 70388369
benzoic acid;ethyl formate
CID 158867459
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
ethyl (Z)-3-ethoxy-2-(3-methoxybenzoyl)prop-2-enoate
CID 140765268
2-hydroxy-1-phenylpent-2-en-1-one
CID 154192343
ethyl 2-oxo-2-phenylacetate
CID 15349

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-ethoxyprop-2-enoic acid?
The IUPAC name of 2-benzoyl-3-ethoxyprop-2-enoic acid (CID 54394152) is 2-benzoyl-3-ethoxyprop-2-enoic acid.
What is the SMILES notation for 2-benzoyl-3-ethoxyprop-2-enoic acid?
The canonical SMILES for 2-benzoyl-3-ethoxyprop-2-enoic acid is CCOC=C(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-3-ethoxyprop-2-enoic acid?
The InChIKey is VISYPTDDWLOSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-2-16-8-10(12(14)15)11(13)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15).
What are the key properties of 2-benzoyl-3-ethoxyprop-2-enoic acid?
2-benzoyl-3-ethoxyprop-2-enoic acid has a molecular weight of 220.22 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-ethoxyprop-2-enoic acid is sourced from PubChem (CID 54394152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).