3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid

C11H11FO4 — CID 53403843

IUPAC3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(F)c(C=CC(=O)O)cc1OC
InChIInChI=1S/C11H11FO4/c1-15-9-5-7(3-4-11(13)14)8(12)6-10(9)16-2/h3-6H,1-2H3,(H,13,14)
InChIKeyAIJRYLNBFGKWES-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.94
Rot. Bonds4

About 3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid

3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 53403843) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is 3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
PubChem CID53403843
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(F)c(C=CC(=O)O)cc1OC
InChIInChI=1S/C11H11FO4/c1-15-9-5-7(3-4-11(13)14)8(12)6-10(9)16-2/h3-6H,1-2H3,(H,13,14)
InChIKeyAIJRYLNBFGKWES-UHFFFAOYSA-N
XLogP1.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-fluoro-4,5-dimethoxyphenyl)prop-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

3-(4-amino-2-fluoro-5-methoxyphenyl)prop-2-enoic acid
CID 169460734
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 25201765
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132
3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid
CID 86715127
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
1-fluoro-4,5-dimethoxy-2-(2-phenylethenyl)benzene
CID 174823899
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 57362942
2-[(Z)-2-carboxyethenyl]-5-hydroxy-4-methoxyphenolate
CID 90657637
(E)-3-(2-chloro-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175120401

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid (CID 53403843) is 3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid is COc1cc(F)c(C=CC(=O)O)cc1OC.
What is the InChIKey of 3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is AIJRYLNBFGKWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4/c1-15-9-5-7(3-4-11(13)14)8(12)6-10(9)16-2/h3-6H,1-2H3,(H,13,14).
What are the key properties of 3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid?
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 226.20 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 53403843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).