3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid

C15H12ClFO3 — CID 63531486

IUPAC3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid
SMILESCc1cc(Cl)ccc1OCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H12ClFO3/c1-9-6-12(16)3-5-14(9)20-8-11-7-10(15(18)19)2-4-13(11)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyXLYJKLBGEOFPHJ-UHFFFAOYSA-N
MW294.71 g/mol
LogP4.06
Rot. Bonds4

About 3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid

3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid (PubChem CID 63531486) has the molecular formula C15H12ClFO3 and a molecular weight of 294.71 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid
PubChem CID63531486
Molecular FormulaC15H12ClFO3
Molecular Weight294.71 g/mol
Exact Mass294.05
IUPAC Name3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid
SMILESCc1cc(Cl)ccc1OCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H12ClFO3/c1-9-6-12(16)3-5-14(9)20-8-11-7-10(15(18)19)2-4-13(11)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyXLYJKLBGEOFPHJ-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

4-[(2,3-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107674089
3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 114847654
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid
CID 107654987
4-[(5-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 103046268
4-[(2,6-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673935
3-fluoro-4-[(2-methylphenoxy)methyl]benzoic acid
CID 63073082
4-[(2-bromo-4-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673708
4-[(4-chloro-2-methylphenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 29032942
4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid
CID 63530478
3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid
CID 63073644
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
CID 102670133

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid (CID 63531486) is 3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid is Cc1cc(Cl)ccc1OCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid?
The InChIKey is XLYJKLBGEOFPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO3/c1-9-6-12(16)3-5-14(9)20-8-11-7-10(15(18)19)2-4-13(11)17/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid?
3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic 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-methylphenoxy)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 63531486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).