4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid

C16H11F2NO3 — CID 171802044

IUPAC4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(F)c(F)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C16H11F2NO3/c1-9-6-12(16(20)21)13(17)14(18)15(9)22-8-11-4-2-10(7-19)3-5-11/h2-6H,8H2,1H3,(H,20,21)
InChIKeyJWRWYSGFIXUXQL-UHFFFAOYSA-N
MW303.26 g/mol
LogP3.42
Rot. Bonds4

About 4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid

4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid (PubChem CID 171802044) has the molecular formula C16H11F2NO3 and a molecular weight of 303.26 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid
PubChem CID171802044
Molecular FormulaC16H11F2NO3
Molecular Weight303.26 g/mol
Exact Mass303.07
IUPAC Name4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(F)c(F)c1OCc1ccc(C#N)cc1
InChIInChI=1S/C16H11F2NO3/c1-9-6-12(16(20)21)13(17)14(18)15(9)22-8-11-4-2-10(7-19)3-5-11/h2-6H,8H2,1H3,(H,20,21)
InChIKeyJWRWYSGFIXUXQL-UHFFFAOYSA-N
XLogP3.42
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-cyanophenyl)methoxy]-4-fluorobenzoic acid
CID 107014369
3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzonitrile
CID 65472094
2,3,5-trifluoro-4-phenylmethoxybenzoic acid
CID 163233773
5-cyano-2-fluoro-3-methylbenzoic acid
CID 131072266
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65477803
2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid
CID 45417991
(4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate
CID 7997786
4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile
CID 91863386
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
CID 115610418
4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid
CID 3924196
1-[(4-cyanophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 55053723

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid?
The IUPAC name of 4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid (CID 171802044) is 4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid.
What is the SMILES notation for 4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid?
The canonical SMILES for 4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid is Cc1cc(C(=O)O)c(F)c(F)c1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid?
The InChIKey is JWRWYSGFIXUXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO3/c1-9-6-12(16(20)21)13(17)14(18)15(9)22-8-11-4-2-10(7-19)3-5-11/h2-6H,8H2,1H3,(H,20,21).
What are the key properties of 4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid?
4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid has a molecular weight of 303.26 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid is sourced from PubChem (CID 171802044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).