3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid

C15H13BrO4 — CID 45286749

IUPAC3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid
SMILESCOc1ccc(COc2cccc(C(=O)O)c2)cc1Br
InChIInChI=1S/C15H13BrO4/c1-19-14-6-5-10(7-13(14)16)9-20-12-4-2-3-11(8-12)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyCHWCZORKHNHGPX-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.73
Rot. Bonds5

About 3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid

3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid (PubChem CID 45286749) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid
PubChem CID45286749
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid
SMILESCOc1ccc(COc2cccc(C(=O)O)c2)cc1Br
InChIInChI=1S/C15H13BrO4/c1-19-14-6-5-10(7-13(14)16)9-20-12-4-2-3-11(8-12)15(17)18/h2-8H,9H2,1H3,(H,17,18)
InChIKeyCHWCZORKHNHGPX-UHFFFAOYSA-N
XLogP3.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromo-4-methoxyphenyl)methoxy]-3-methoxybenzoic acid
CID 45397817
methyl 4-[(3-bromo-4-methoxyphenyl)methoxy]benzoate
CID 60673471
(1S)-1-[3-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 63368413
2-[(3-bromo-4-methoxyphenyl)methoxy]-3-fluorobenzoic acid
CID 115956053
3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid
CID 22681001
3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid
CID 91863937
2-bromo-4-[(2,6-dimethoxyphenoxy)methyl]-1-methoxybenzene
CID 60673478
3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid
CID 102823525
2-[(3-bromo-4-methoxyphenyl)methoxy]-5-fluorobenzoic acid
CID 115297973
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid (CID 45286749) is 3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid is COc1ccc(COc2cccc(C(=O)O)c2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid?
The InChIKey is CHWCZORKHNHGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4/c1-19-14-6-5-10(7-13(14)16)9-20-12-4-2-3-11(8-12)15(17)18/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid?
3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid has a molecular weight of 337.17 g/mol, XLogP of 3.73, 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-methoxyphenyl)methoxy]benzoic acid is sourced from PubChem (CID 45286749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).