2-bromo-5-methyl-4-phenylmethoxybenzoic acid

C15H13BrO3 — CID 151110927

IUPAC2-bromo-5-methyl-4-phenylmethoxybenzoic acid
SMILESCc1cc(C(=O)O)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C15H13BrO3/c1-10-7-12(15(17)18)13(16)8-14(10)19-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,18)
InChIKeyMQCMDZVYENOAJM-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.03
Rot. Bonds4

About 2-bromo-5-methyl-4-phenylmethoxybenzoic acid

2-bromo-5-methyl-4-phenylmethoxybenzoic acid (PubChem CID 151110927) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-bromo-5-methyl-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name2-bromo-5-methyl-4-phenylmethoxybenzoic acid
PubChem CID151110927
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name2-bromo-5-methyl-4-phenylmethoxybenzoic acid
SMILESCc1cc(C(=O)O)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C15H13BrO3/c1-10-7-12(15(17)18)13(16)8-14(10)19-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,18)
InChIKeyMQCMDZVYENOAJM-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

2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077153
1-bromo-2-methyl-4,5-bis(phenylmethoxy)benzene
CID 135397184
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
(2,4-dimethyl-5-phenylmethoxyphenyl)boronic acid
CID 164892116
5-formyl-2-phenylmethoxybenzoic acid
CID 969870
3-hydroxy-2-methyl-4,5-bis(phenylmethoxy)benzoic acid
CID 175815077
2-bromo-5-butoxy-4-methylbenzoic acid
CID 170777725
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-4-phenylmethoxybenzoic acid?
The IUPAC name of 2-bromo-5-methyl-4-phenylmethoxybenzoic acid (CID 151110927) is 2-bromo-5-methyl-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 2-bromo-5-methyl-4-phenylmethoxybenzoic acid?
The canonical SMILES for 2-bromo-5-methyl-4-phenylmethoxybenzoic acid is Cc1cc(C(=O)O)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 2-bromo-5-methyl-4-phenylmethoxybenzoic acid?
The InChIKey is MQCMDZVYENOAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c1-10-7-12(15(17)18)13(16)8-14(10)19-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-bromo-5-methyl-4-phenylmethoxybenzoic acid?
2-bromo-5-methyl-4-phenylmethoxybenzoic 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 2-bromo-5-methyl-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 151110927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).