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

C16H12FNO3 — CID 82808864

IUPAC3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid
SMILESCc1c(OCc2ccc(F)cc2C#N)cccc1C(=O)O
InChIInChI=1S/C16H12FNO3/c1-10-14(16(19)20)3-2-4-15(10)21-9-11-5-6-13(17)7-12(11)8-18/h2-7H,9H2,1H3,(H,19,20)
InChIKeyYEKFYCJCFPLJMT-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.28
Rot. Bonds4

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

3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid (PubChem CID 82808864) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid
PubChem CID82808864
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid
SMILESCc1c(OCc2ccc(F)cc2C#N)cccc1C(=O)O
InChIInChI=1S/C16H12FNO3/c1-10-14(16(19)20)3-2-4-15(10)21-9-11-5-6-13(17)7-12(11)8-18/h2-7H,9H2,1H3,(H,19,20)
InChIKeyYEKFYCJCFPLJMT-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

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Related Compounds

3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 82808999
3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid
CID 102663377
3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 114847687
3-(cyanomethoxy)-2-methylbenzoic acid
CID 82829849
2-[(2,4-difluorophenyl)methoxy]benzoic acid
CID 62198104
4-bromo-2-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid
CID 64768322
2-chloro-6-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid
CID 107905985
3-[(3,4-dimethylphenyl)methoxy]-2-methylbenzoic acid
CID 82826882
5-fluoro-2-[(2-methylphenyl)methoxy]benzoic acid
CID 113281422
4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673922
(2-cyano-4-fluorophenyl)methylcarbamic acid
CID 67439404
3-(3-cyano-3-methylbutoxy)-2-methylbenzoic acid
CID 82829300

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid?
The IUPAC name of 3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid (CID 82808864) is 3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid?
The canonical SMILES for 3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid is Cc1c(OCc2ccc(F)cc2C#N)cccc1C(=O)O.
What is the InChIKey of 3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid?
The InChIKey is YEKFYCJCFPLJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-10-14(16(19)20)3-2-4-15(10)21-9-11-5-6-13(17)7-12(11)8-18/h2-7H,9H2,1H3,(H,19,20).
What are the key properties of 3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid?
3-[(2-cyano-4-fluorophenyl)methoxy]-2-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 3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid is sourced from PubChem (CID 82808864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).