4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid

C16H12FNO3 — CID 107673922

IUPAC4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1OCc1cccc(C#N)c1F
InChIInChI=1S/C16H12FNO3/c1-10-7-11(16(19)20)5-6-14(10)21-9-13-4-2-3-12(8-18)15(13)17/h2-7H,9H2,1H3,(H,19,20)
InChIKeyVTAPLDBEGZYIBF-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.28
Rot. Bonds4

About 4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid

4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid (PubChem CID 107673922) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid
PubChem CID107673922
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1OCc1cccc(C#N)c1F
InChIInChI=1S/C16H12FNO3/c1-10-7-11(16(19)20)5-6-14(10)21-9-13-4-2-3-12(8-18)15(13)17/h2-7H,9H2,1H3,(H,19,20)
InChIKeyVTAPLDBEGZYIBF-UHFFFAOYSA-N
XLogP3.28
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic 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-amino-4-[(3-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107118752
4-[(2,3-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107674089
[2-[(3-cyano-2-fluorophenyl)methoxy]-5-methylphenyl]boronic acid
CID 107118706
4-[(2,6-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673935
3-[(2-amino-4-methylphenoxy)methyl]-2-fluorobenzonitrile
CID 107113741
(3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 107119246
2-fluoro-3-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103912314
3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid
CID 45286796
4-[(2,3-difluorophenyl)methoxy]-3-methoxybenzoic acid
CID 43233816
2-fluoro-3-[(3-methyl-2-nitrophenoxy)methyl]benzonitrile
CID 103912351
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 107115102

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid?
The IUPAC name of 4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid (CID 107673922) is 4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid?
The canonical SMILES for 4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1OCc1cccc(C#N)c1F.
What is the InChIKey of 4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid?
The InChIKey is VTAPLDBEGZYIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-10-7-11(16(19)20)5-6-14(10)21-9-13-4-2-3-12(8-18)15(13)17/h2-7H,9H2,1H3,(H,19,20).
What are the key properties of 4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid?
4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid has a molecular weight of 285.27 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid is sourced from PubChem (CID 107673922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).