3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid

C10H7FO3 — CID 81284235

IUPAC3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid
SMILESCOc1cc(C#CC(=O)O)ccc1F
InChIInChI=1S/C10H7FO3/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6H,1H3,(H,12,13)
InChIKeyWGIRGSWDRWMAQG-UHFFFAOYSA-N
MW194.16 g/mol
LogP1.27
Rot. Bonds1

About 3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid

3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid (PubChem CID 81284235) has the molecular formula C10H7FO3 and a molecular weight of 194.16 g/mol. Its IUPAC name is 3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid
PubChem CID81284235
Molecular FormulaC10H7FO3
Molecular Weight194.16 g/mol
Exact Mass194.04
IUPAC Name3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid
SMILESCOc1cc(C#CC(=O)O)ccc1F
InChIInChI=1S/C10H7FO3/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6H,1H3,(H,12,13)
InChIKeyWGIRGSWDRWMAQG-UHFFFAOYSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid
CID 39238188
3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid
CID 82077988
3-[3-methoxy-4-[2-(trifluoromethyl)phenyl]phenyl]prop-2-ynoic acid
CID 169162715
3-amino-1-(4-fluoro-3-methoxyphenyl)propan-1-one
CID 82606899
3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 123625955
3-(3-methoxythiophen-2-yl)prop-2-ynoic acid
CID 81128710
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
N-(4-cyanophenyl)-4-fluoro-3-methoxybenzamide
CID 80968208
trans-(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 138987329
2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 130882674
4-fluoro-3-methoxybenzenesulfinic acid
CID 58229289
1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one
CID 115815632

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid?
The IUPAC name of 3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid (CID 81284235) is 3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid.
What is the SMILES notation for 3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid?
The canonical SMILES for 3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid is COc1cc(C#CC(=O)O)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid?
The InChIKey is WGIRGSWDRWMAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO3/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6H,1H3,(H,12,13).
What are the key properties of 3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid?
3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid has a molecular weight of 194.16 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methoxyphenyl)prop-2-ynoic acid is sourced from PubChem (CID 81284235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).