3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid

C15H13FO3 — CID 164527252

IUPAC3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid
SMILESCOC(c1ccccc1)c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C15H13FO3/c1-19-14(10-5-3-2-4-6-10)11-7-12(15(17)18)9-13(16)8-11/h2-9,14H,1H3,(H,17,18)
InChIKeyCTOWXYDRRPASPQ-UHFFFAOYSA-N
MW260.26 g/mol
LogP3.26
Rot. Bonds4

About 3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid

3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid (PubChem CID 164527252) has the molecular formula C15H13FO3 and a molecular weight of 260.26 g/mol. Its IUPAC name is 3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid
PubChem CID164527252
Molecular FormulaC15H13FO3
Molecular Weight260.26 g/mol
Exact Mass260.08
IUPAC Name3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid
SMILESCOC(c1ccccc1)c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C15H13FO3/c1-19-14(10-5-3-2-4-6-10)11-7-12(15(17)18)9-13(16)8-11/h2-9,14H,1H3,(H,17,18)
InChIKeyCTOWXYDRRPASPQ-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3-fluoro-5-methoxyphenyl)-phenylmethyl] carbamate
CID 165174667
3-(1-cyanoethyl)-5-fluorobenzoic acid
CID 130135358
3-fluoro-5-(N-methylanilino)benzoic acid
CID 82537620
4-[(4-carboxyphenyl)-methoxymethyl]benzoic acid;1-chloro-4-[(4-chlorophenyl)-methoxymethyl]benzene;4-[[4-(dimethylcarbamoyl)phenyl]-methoxymethyl]-N,N-dimethylbenzamide;1-fluoro-3-[(3-fluorophenyl)-methoxymethyl]benzene;1-fluoro-4-[(4-fluorophenyl)-methoxymethyl]benzene;4-[(4-fluorophenyl)-methoxymethyl]benzoic acid;4-[(4-fluorophenyl)-methoxymethyl]-N,N-dimethylbenzamide;1-[methoxy-(4-methylphenyl)methyl]-4-methylbenzene
CID 157426378
methyl 3-(3,5-difluorophenyl)-3-phenylpropanoate
CID 175534287
methyl 3-(benzhydrylamino)-5-fluorobenzoate
CID 151322531
3-[amino-(3-fluorophenyl)methyl]benzoic acid
CID 116938725
5-[methoxy(phenyl)methyl]furan-2-carboxylic acid
CID 13153963
ethane;3-fluoro-5-phenylmethoxybenzoic acid
CID 144722944
2-(3,5-difluorophenyl)-2-methoxyacetic acid
CID 22392927
methyl 3-fluoro-5-propan-2-ylbenzoate
CID 103186417
2-[methoxy(phenyl)methyl]-1,3-oxazole-4,5-dicarboxylic acid
CID 102953800

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid (CID 164527252) is 3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid is COC(c1ccccc1)c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid?
The InChIKey is CTOWXYDRRPASPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO3/c1-19-14(10-5-3-2-4-6-10)11-7-12(15(17)18)9-13(16)8-11/h2-9,14H,1H3,(H,17,18).
What are the key properties of 3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid?
3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid has a molecular weight of 260.26 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[methoxy(phenyl)methyl]benzoic acid is sourced from PubChem (CID 164527252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).