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

C15H12ClFO3 — CID 114847687

IUPAC3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid
SMILESCc1c(OCc2ccc(Cl)cc2F)cccc1C(=O)O
InChIInChI=1S/C15H12ClFO3/c1-9-12(15(18)19)3-2-4-14(9)20-8-10-5-6-11(16)7-13(10)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyLWNHNPOEOZJHQG-UHFFFAOYSA-N
MW294.71 g/mol
LogP4.06
Rot. Bonds4

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

3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid (PubChem CID 114847687) has the molecular formula C15H12ClFO3 and a molecular weight of 294.71 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid
PubChem CID114847687
Molecular FormulaC15H12ClFO3
Molecular Weight294.71 g/mol
Exact Mass294.05
IUPAC Name3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid
SMILESCc1c(OCc2ccc(Cl)cc2F)cccc1C(=O)O
InChIInChI=1S/C15H12ClFO3/c1-9-12(15(18)19)3-2-4-14(9)20-8-10-5-6-11(16)7-13(10)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyLWNHNPOEOZJHQG-UHFFFAOYSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 82808999
3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 82808864
3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid
CID 102663377
2-[(2,4-difluorophenyl)methoxy]benzoic acid
CID 62198104
4-chloro-2-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 102875975
3-[(3-chloro-4-pyridinyl)methoxy]-2-methylbenzoic acid
CID 82826328
2-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 102875972
5-bromo-2-[(4-chloro-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 114849492
3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 114847654
[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methanamine
CID 114848279
3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid
CID 107119677
6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylic acid
CID 11495634

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid (CID 114847687) is 3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid is Cc1c(OCc2ccc(Cl)cc2F)cccc1C(=O)O.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid?
The InChIKey is LWNHNPOEOZJHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO3/c1-9-12(15(18)19)3-2-4-14(9)20-8-10-5-6-11(16)7-13(10)17/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid?
3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid has a molecular weight of 294.71 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid is sourced from PubChem (CID 114847687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).