2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid

C13H13FO4 — CID 169480725

IUPAC2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid
SMILESCCOC(=O)C=Cc1ccc(CC(=O)O)cc1F
InChIInChI=1S/C13H13FO4/c1-2-18-13(17)6-5-10-4-3-9(7-11(10)14)8-12(15)16/h3-7H,2,8H2,1H3,(H,15,16)
InChIKeyHBAFMELHWYRPDO-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.03
Rot. Bonds5

About 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid

2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid (PubChem CID 169480725) has the molecular formula C13H13FO4 and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid
PubChem CID169480725
Molecular FormulaC13H13FO4
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Name2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid
SMILESCCOC(=O)C=Cc1ccc(CC(=O)O)cc1F
InChIInChI=1S/C13H13FO4/c1-2-18-13(17)6-5-10-4-3-9(7-11(10)14)8-12(15)16/h3-7H,2,8H2,1H3,(H,15,16)
InChIKeyHBAFMELHWYRPDO-UHFFFAOYSA-N
XLogP2.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic 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

ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorophenyl]prop-2-enoate
CID 174032298
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132
methyl 3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 169478909
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate
CID 76832046
ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate
CID 102045662

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid (CID 169480725) is 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid is CCOC(=O)C=Cc1ccc(CC(=O)O)cc1F.
What is the InChIKey of 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid?
The InChIKey is HBAFMELHWYRPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO4/c1-2-18-13(17)6-5-10-4-3-9(7-11(10)14)8-12(15)16/h3-7H,2,8H2,1H3,(H,15,16).
What are the key properties of 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid?
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid has a molecular weight of 252.24 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid is sourced from PubChem (CID 169480725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).