4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid

C15H13BrO3 — CID 114103815

IUPAC4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid
SMILESCc1ccccc1COc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C15H13BrO3/c1-10-4-2-3-5-12(10)9-19-14-8-11(15(17)18)6-7-13(14)16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyQSTVYUXRLKDSKW-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.03
Rot. Bonds4

About 4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid

4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid (PubChem CID 114103815) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is 4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid
PubChem CID114103815
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid
SMILESCc1ccccc1COc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C15H13BrO3/c1-10-4-2-3-5-12(10)9-19-14-8-11(15(17)18)6-7-13(14)16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyQSTVYUXRLKDSKW-UHFFFAOYSA-N
XLogP4.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-2-[(2-methylphenyl)methoxy]benzoic acid
CID 25109956
3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid
CID 45447581
4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 66544073
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775
5-fluoro-2-[(2-methylphenyl)methoxy]benzoic acid
CID 113281422
3-fluoro-4-[(2-methylphenoxy)methyl]benzoic acid
CID 63073082
3-amino-4-[(2-bromophenyl)methoxy]benzoic acid
CID 43379750
4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid
CID 107661535
3,5-dichloro-4-[(2-methylphenyl)methoxy]benzoic acid
CID 45400355
4-bromo-3-(methoxymethoxy)benzoic acid
CID 69238735
3-bromo-2-[(2-methylphenyl)methoxy]benzoic acid
CID 61391214
3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid
CID 117174375

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid?
The IUPAC name of 4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid (CID 114103815) is 4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid?
The canonical SMILES for 4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid is Cc1ccccc1COc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid?
The InChIKey is QSTVYUXRLKDSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c1-10-4-2-3-5-12(10)9-19-14-8-11(15(17)18)6-7-13(14)16/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid?
4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid has a molecular weight of 321.17 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid is sourced from PubChem (CID 114103815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).