3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid

C15H12F2O3 — CID 81475981

IUPAC3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid
SMILESCOc1cc(F)c(-c2cc(C(=O)O)ccc2C)c(F)c1
InChIInChI=1S/C15H12F2O3/c1-8-3-4-9(15(18)19)5-11(8)14-12(16)6-10(20-2)7-13(14)17/h3-7H,1-2H3,(H,18,19)
InChIKeyQGJBHRDSSTUPME-UHFFFAOYSA-N
MW278.25 g/mol
LogP3.65
Rot. Bonds3

About 3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid

3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid (PubChem CID 81475981) has the molecular formula C15H12F2O3 and a molecular weight of 278.25 g/mol. Its IUPAC name is 3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid
PubChem CID81475981
Molecular FormulaC15H12F2O3
Molecular Weight278.25 g/mol
Exact Mass278.08
IUPAC Name3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid
SMILESCOc1cc(F)c(-c2cc(C(=O)O)ccc2C)c(F)c1
InChIInChI=1S/C15H12F2O3/c1-8-3-4-9(15(18)19)5-11(8)14-12(16)6-10(20-2)7-13(14)17/h3-7H,1-2H3,(H,18,19)
InChIKeyQGJBHRDSSTUPME-UHFFFAOYSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,6-difluoro-4-methoxyphenyl)-4-methoxybenzoic acid
CID 61026090
3-(4-methoxy-2-methylphenyl)-4-methylbenzoic acid
CID 81476317
4-(2,6-difluoro-4-methoxyphenyl)quinoline-6-carboxylic acid
CID 67961895
4-methoxy-3-(2,4,6-trifluorophenyl)benzoic acid
CID 61025742
2-(2,6-difluoro-4-methoxyphenyl)-6-fluorobenzoic acid
CID 114560379
3-(2,3-difluoro-4-methylphenyl)-4-methoxybenzoic acid
CID 107513998
4-(5-fluoro-2-methylphenyl)-3-methoxybenzoic acid
CID 53225605
3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid
CID 53227234
3-(4-fluoro-2-methylphenyl)-4-methylbenzoic acid
CID 81476549
4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid
CID 82822983
3-(2,6-difluorophenyl)-5-methoxybenzoic acid
CID 53225965
6-methoxy-8-methylnaphthalene-2-carboxylic acid
CID 91342248

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid?
The IUPAC name of 3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid (CID 81475981) is 3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid is COc1cc(F)c(-c2cc(C(=O)O)ccc2C)c(F)c1.
What is the InChIKey of 3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid?
The InChIKey is QGJBHRDSSTUPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O3/c1-8-3-4-9(15(18)19)5-11(8)14-12(16)6-10(20-2)7-13(14)17/h3-7H,1-2H3,(H,18,19).
What are the key properties of 3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid?
3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid has a molecular weight of 278.25 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-4-methoxyphenyl)-4-methylbenzoic acid is sourced from PubChem (CID 81475981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).