2-fluoro-3-(4-phenylmethoxyphenyl)but-2-enoic acid

C17H15FO3 — CID 79736838

IUPAC2-fluoro-3-(4-phenylmethoxyphenyl)but-2-enoic acid
SMILESCC(=C(F)C(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H15FO3/c1-12(16(18)17(19)20)14-7-9-15(10-8-14)21-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,20)
InChIKeyHPKDTWIVONRFSH-UHFFFAOYSA-N
MW286.30 g/mol
LogP4.05
Rot. Bonds5

About 2-fluoro-3-(4-phenylmethoxyphenyl)but-2-enoic acid

2-fluoro-3-(4-phenylmethoxyphenyl)but-2-enoic acid (PubChem CID 79736838) has the molecular formula C17H15FO3 and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-fluoro-3-(4-phenylmethoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-(4-phenylmethoxyphenyl)but-2-enoic acid
PubChem CID79736838
Molecular FormulaC17H15FO3
Molecular Weight286.30 g/mol
Exact Mass286.10
IUPAC Name2-fluoro-3-(4-phenylmethoxyphenyl)but-2-enoic acid
SMILESCC(=C(F)C(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H15FO3/c1-12(16(18)17(19)20)14-7-9-15(10-8-14)21-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,20)
InChIKeyHPKDTWIVONRFSH-UHFFFAOYSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-3-(4-phenylmethoxyphenyl)but-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

4-phenylmethoxybenzoyl fluoride
CID 154719359
1-(3-methylbut-2-en-2-yl)-4-phenylmethoxybenzene
CID 174702453
4-phenylmethoxybenzoic acid
CID 68896574
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
N-methyl-4-phenylmethoxybenzamide
CID 2996745
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
acetamido 4-phenylmethoxybenzoate
CID 174287466
1-[4-[[4-[(4-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 10619405
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
N,N-diethyl-4-phenylmethoxybenzamide
CID 4958372

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(4-phenylmethoxyphenyl)but-2-enoic acid?
The IUPAC name of 2-fluoro-3-(4-phenylmethoxyphenyl)but-2-enoic acid (CID 79736838) is 2-fluoro-3-(4-phenylmethoxyphenyl)but-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-(4-phenylmethoxyphenyl)but-2-enoic acid?
The canonical SMILES for 2-fluoro-3-(4-phenylmethoxyphenyl)but-2-enoic acid is CC(=C(F)C(=O)O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-fluoro-3-(4-phenylmethoxyphenyl)but-2-enoic acid?
The InChIKey is HPKDTWIVONRFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO3/c1-12(16(18)17(19)20)14-7-9-15(10-8-14)21-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of 2-fluoro-3-(4-phenylmethoxyphenyl)but-2-enoic acid?
2-fluoro-3-(4-phenylmethoxyphenyl)but-2-enoic acid has a molecular weight of 286.30 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(4-phenylmethoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 79736838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).