3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid

C16H12FNO3 — CID 82808999

IUPAC3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid
SMILESCc1c(OCc2cc(C#N)ccc2F)cccc1C(=O)O
InChIInChI=1S/C16H12FNO3/c1-10-13(16(19)20)3-2-4-15(10)21-9-12-7-11(8-18)5-6-14(12)17/h2-7H,9H2,1H3,(H,19,20)
InChIKeyYVIJIIAWZSDIMI-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.28
Rot. Bonds4

About 3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid

3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid (PubChem CID 82808999) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid
PubChem CID82808999
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid
SMILESCc1c(OCc2cc(C#N)ccc2F)cccc1C(=O)O
InChIInChI=1S/C16H12FNO3/c1-10-13(16(19)20)3-2-4-15(10)21-9-12-7-11(8-18)5-6-14(12)17/h2-7H,9H2,1H3,(H,19,20)
InChIKeyYVIJIIAWZSDIMI-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-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid
CID 102663377
3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 82808864
3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 114847687
4-[(5-cyano-2-fluorophenyl)methoxy]-3-fluorobenzoic acid
CID 107690131
3-[(4-acetyl-2-fluorophenoxy)methyl]-4-fluorobenzonitrile
CID 115610587
3-[(2-acetyl-4-bromophenoxy)methyl]-4-fluorobenzonitrile
CID 60705974
3-(cyanomethoxy)-2-methylbenzoic acid
CID 82829849
4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
CID 43437885
3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
CID 107451983
2-amino-6-[(4-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107341578
4-fluoro-3-[[4-(2-oxopropyl)phenoxy]methyl]benzonitrile
CID 115495414
methyl 4-[(5-cyano-2-fluorophenyl)methoxy]benzoate
CID 60705441

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid?
The IUPAC name of 3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid (CID 82808999) is 3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid?
The canonical SMILES for 3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid is Cc1c(OCc2cc(C#N)ccc2F)cccc1C(=O)O.
What is the InChIKey of 3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid?
The InChIKey is YVIJIIAWZSDIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-10-13(16(19)20)3-2-4-15(10)21-9-12-7-11(8-18)5-6-14(12)17/h2-7H,9H2,1H3,(H,19,20).
What are the key properties of 3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid?
3-[(5-cyano-2-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-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid is sourced from PubChem (CID 82808999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).