3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid

C15H12BrFO4 — CID 83232551

IUPAC3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1COc1ccc(F)c(Br)c1
InChIInChI=1S/C15H12BrFO4/c1-20-14-5-2-9(15(18)19)6-10(14)8-21-11-3-4-13(17)12(16)7-11/h2-7H,8H2,1H3,(H,18,19)
InChIKeyUIDQQBCSXQQKTJ-UHFFFAOYSA-N
MW355.16 g/mol
LogP3.87
Rot. Bonds5

About 3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid

3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid (PubChem CID 83232551) has the molecular formula C15H12BrFO4 and a molecular weight of 355.16 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid
PubChem CID83232551
Molecular FormulaC15H12BrFO4
Molecular Weight355.16 g/mol
Exact Mass353.99
IUPAC Name3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1COc1ccc(F)c(Br)c1
InChIInChI=1S/C15H12BrFO4/c1-20-14-5-2-9(15(18)19)6-10(14)8-21-11-3-4-13(17)12(16)7-11/h2-7H,8H2,1H3,(H,18,19)
InChIKeyUIDQQBCSXQQKTJ-UHFFFAOYSA-N
XLogP3.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[(5-bromo-2-methoxyphenyl)methoxy]-1-fluorobenzene
CID 83233054
3-[(4-bromo-3-fluorophenoxy)methyl]-4-fluorobenzoic acid
CID 65202713
2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid
CID 83233799
4-[(4-bromo-2-fluorophenyl)methoxy]-3-methoxybenzoic acid
CID 11617344
4-[(3-bromo-4-fluorophenoxy)methyl]-3-fluorobenzamide
CID 83231247
1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-methoxyphenyl]ethanone
CID 115918445
3-[2-(3-bromo-4-fluorophenoxy)ethoxy]benzoic acid
CID 83231309
4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid
CID 83234294
3-(2,5-dimethoxyphenyl)-4-fluorobenzoic acid
CID 53227234
4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid
CID 63530478
methyl 4-[(5-bromo-2-methoxyphenyl)methoxy]benzoate
CID 9019523
3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid
CID 63073644

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid (CID 83232551) is 3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1COc1ccc(F)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid?
The InChIKey is UIDQQBCSXQQKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO4/c1-20-14-5-2-9(15(18)19)6-10(14)8-21-11-3-4-13(17)12(16)7-11/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid?
3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid has a molecular weight of 355.16 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid is sourced from PubChem (CID 83232551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).