3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid

C15H12BrFO4 — CID 107957614

IUPAC3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2F)c(OC)c1Br
InChIInChI=1S/C15H12BrFO4/c1-20-11-7-6-9(14(21-2)12(11)16)8-4-3-5-10(13(8)17)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyWPJNDMOLVOCHBH-UHFFFAOYSA-N
MW355.16 g/mol
LogP3.97
Rot. Bonds4

About 3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid

3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid (PubChem CID 107957614) has the molecular formula C15H12BrFO4 and a molecular weight of 355.16 g/mol. Its IUPAC name is 3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid
PubChem CID107957614
Molecular FormulaC15H12BrFO4
Molecular Weight355.16 g/mol
Exact Mass353.99
IUPAC Name3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2F)c(OC)c1Br
InChIInChI=1S/C15H12BrFO4/c1-20-11-7-6-9(14(21-2)12(11)16)8-4-3-5-10(13(8)17)15(18)19/h3-7H,1-2H3,(H,18,19)
InChIKeyWPJNDMOLVOCHBH-UHFFFAOYSA-N
XLogP3.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-(5-fluoro-2-methoxyphenyl)benzoic acid
CID 107957266
2-methoxy-3-(2-methoxyphenyl)benzoic acid
CID 53225402
3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid
CID 53226109
3-(2,3-difluorophenyl)-2-fluorobenzoic acid
CID 113242003
3-(3,4-dimethoxyphenyl)-2-methoxybenzoic acid
CID 53227259
2-(3-chloro-2,4-dimethoxyphenyl)-6-fluorobenzoic acid
CID 114560415
3-bromo-4-methoxy-2-propan-2-yloxybenzoic acid
CID 14276515
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
2-(3-bromo-2,4-dimethoxyphenyl)-5-fluoroaniline
CID 107626993
3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid
CID 107957755
3-(2-fluoro-4-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53227906
2-methoxy-3-(4-methoxy-3-methylphenyl)benzoic acid
CID 53226287

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid?
The IUPAC name of 3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid (CID 107957614) is 3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid.
What is the SMILES notation for 3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid?
The canonical SMILES for 3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid is COc1ccc(-c2cccc(C(=O)O)c2F)c(OC)c1Br.
What is the InChIKey of 3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid?
The InChIKey is WPJNDMOLVOCHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO4/c1-20-11-7-6-9(14(21-2)12(11)16)8-4-3-5-10(13(8)17)15(18)19/h3-7H,1-2H3,(H,18,19).
What are the key properties of 3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid?
3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid has a molecular weight of 355.16 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,4-dimethoxyphenyl)-2-fluorobenzoic acid is sourced from PubChem (CID 107957614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).