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

C15H13BrO3 — CID 8706873

IUPAC3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
SMILESCc1ccc(COc2ccc(C(=O)O)cc2Br)cc1
InChIInChI=1S/C15H13BrO3/c1-10-2-4-11(5-3-10)9-19-14-7-6-12(15(17)18)8-13(14)16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyQNBSVFWKHFHGGQ-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.03
Rot. Bonds4

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

3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid (PubChem CID 8706873) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is 3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
PubChem CID8706873
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
SMILESCc1ccc(COc2ccc(C(=O)O)cc2Br)cc1
InChIInChI=1S/C15H13BrO3/c1-10-2-4-11(5-3-10)9-19-14-7-6-12(15(17)18)8-13(14)16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyQNBSVFWKHFHGGQ-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

3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid
CID 63050770
4-[(2,4-dibromophenoxy)methyl]benzoic acid
CID 43235934
3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid
CID 45447581
4-[(3-bromo-4-methoxyphenyl)methoxy]-3-methoxybenzoic acid
CID 45397817
2-bromo-4-(bromomethyl)-1-[(4-methylphenyl)methoxy]benzene
CID 63534889
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
3-bromo-4-[(3-bromo-5-fluorophenyl)methoxy]benzoic acid
CID 79706770
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
1-(3-bromo-4-phenylmethoxyphenyl)propan-1-one
CID 177405954

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid?
The IUPAC name of 3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid (CID 8706873) is 3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid is Cc1ccc(COc2ccc(C(=O)O)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid?
The InChIKey is QNBSVFWKHFHGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c1-10-2-4-11(5-3-10)9-19-14-7-6-12(15(17)18)8-13(14)16/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid?
3-bromo-4-[(4-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 3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid is sourced from PubChem (CID 8706873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).