(E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid

C15H12FNO3 — CID 107692327

IUPAC(E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2cccnc2)c(F)c1
InChIInChI=1S/C15H12FNO3/c16-13-8-11(4-6-15(18)19)3-5-14(13)20-10-12-2-1-7-17-9-12/h1-9H,10H2,(H,18,19)/b6-4+
InChIKeyACMTYYZSXYFLKP-GQCTYLIASA-N
MW273.26 g/mol
LogP2.90
Rot. Bonds5

About (E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 107692327) has the molecular formula C15H12FNO3 and a molecular weight of 273.26 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID107692327
Molecular FormulaC15H12FNO3
Molecular Weight273.26 g/mol
Exact Mass273.08
IUPAC Name(E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OCc2cccnc2)c(F)c1
InChIInChI=1S/C15H12FNO3/c16-13-8-11(4-6-15(18)19)3-5-14(13)20-10-12-2-1-7-17-9-12/h1-9H,10H2,(H,18,19)/b6-4+
InChIKeyACMTYYZSXYFLKP-GQCTYLIASA-N
XLogP2.90
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]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-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881578
3-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405816
3-(3-fluoro-4-pyridin-3-ylphenyl)prop-2-enoic acid
CID 75177444
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103
3-[4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908430
3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908431
3-fluoro-4-(2-pyridin-3-ylethoxy)benzaldehyde
CID 107689567
1-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]ethanol
CID 113389598
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854073
2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 24855510
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854326

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid (CID 107692327) is (E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OCc2cccnc2)c(F)c1.
What is the InChIKey of (E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is ACMTYYZSXYFLKP-GQCTYLIASA-N. The full InChI is InChI=1S/C15H12FNO3/c16-13-8-11(4-6-15(18)19)3-5-14(13)20-10-12-2-1-7-17-9-12/h1-9H,10H2,(H,18,19)/b6-4+.
What are the key properties of (E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 273.26 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107692327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).