3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid

C15H13BrO4 — CID 102823525

IUPAC3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid
SMILESCOc1cccc(COc2cc(Br)cc(C(=O)O)c2)c1
InChIInChI=1S/C15H13BrO4/c1-19-13-4-2-3-10(5-13)9-20-14-7-11(15(17)18)6-12(16)8-14/h2-8H,9H2,1H3,(H,17,18)
InChIKeyDQTWULHGUKMPLS-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.73
Rot. Bonds5

About 3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid

3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid (PubChem CID 102823525) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is 3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid
PubChem CID102823525
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Name3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid
SMILESCOc1cccc(COc2cc(Br)cc(C(=O)O)c2)c1
InChIInChI=1S/C15H13BrO4/c1-19-13-4-2-3-10(5-13)9-20-14-7-11(15(17)18)6-12(16)8-14/h2-8H,9H2,1H3,(H,17,18)
InChIKeyDQTWULHGUKMPLS-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

5-[(3-methoxyphenyl)methoxy]pyridine-3-carboxylic acid
CID 63852197
3-bromo-2-[(3-methoxyphenyl)methoxy]benzoic acid
CID 61391310
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
2-chloro-6-[(3-methoxyphenyl)methoxy]pyridine-4-carboxylic acid
CID 43343574
3-[(3-bromo-4-methoxyphenyl)methoxy]benzoic acid
CID 45286749
3-fluoro-4-[(3-methoxyphenyl)methoxy]benzoic acid
CID 28604689
2-bromo-1-(3-bromo-5-phenylmethoxyphenyl)ethanone
CID 139225242
3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid
CID 22681001
5-[(3-methoxyphenyl)methoxy]-2-methylbenzoic acid
CID 82165959
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893
1-[3-[(3-bromophenyl)methoxy]phenyl]propan-1-one
CID 114079103

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid?
The IUPAC name of 3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid (CID 102823525) is 3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid?
The canonical SMILES for 3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid is COc1cccc(COc2cc(Br)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid?
The InChIKey is DQTWULHGUKMPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4/c1-19-13-4-2-3-10(5-13)9-20-14-7-11(15(17)18)6-12(16)8-14/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 3-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid?
3-bromo-5-[(3-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-bromo-5-[(3-methoxyphenyl)methoxy]benzoic acid is sourced from PubChem (CID 102823525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).