(3-methylphenyl) 3-bromo-4-methylbenzoate

C15H13BrO2 — CID 23011064

IUPAC(3-methylphenyl) 3-bromo-4-methylbenzoate
SMILESCc1cccc(OC(=O)c2ccc(C)c(Br)c2)c1
InChIInChI=1S/C15H13BrO2/c1-10-4-3-5-13(8-10)18-15(17)12-7-6-11(2)14(16)9-12/h3-9H,1-2H3
InChIKeyQHGDALWHYLHTCU-UHFFFAOYSA-N
MW305.17 g/mol
LogP4.29
Rot. Bonds2

About (3-methylphenyl) 3-bromo-4-methylbenzoate

(3-methylphenyl) 3-bromo-4-methylbenzoate (PubChem CID 23011064) has the molecular formula C15H13BrO2 and a molecular weight of 305.17 g/mol. Its IUPAC name is (3-methylphenyl) 3-bromo-4-methylbenzoate.

Molecular Properties

Compound Name(3-methylphenyl) 3-bromo-4-methylbenzoate
PubChem CID23011064
Molecular FormulaC15H13BrO2
Molecular Weight305.17 g/mol
Exact Mass304.01
IUPAC Name(3-methylphenyl) 3-bromo-4-methylbenzoate
SMILESCc1cccc(OC(=O)c2ccc(C)c(Br)c2)c1
InChIInChI=1S/C15H13BrO2/c1-10-4-3-5-13(8-10)18-15(17)12-7-6-11(2)14(16)9-12/h3-9H,1-2H3
InChIKeyQHGDALWHYLHTCU-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate
CID 4981579
(3-methylphenyl) 4-methylsulfonylbenzoate
CID 26097547
[3-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-bromo-4-methylbenzoate
CID 17178819
(4-nitrophenyl) 3-bromo-4-methylbenzoate
CID 23011071
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
[3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate
CID 54351534
(3-methylphenyl) 4-(2-methoxyethoxy)benzoate
CID 17178146
(3-methylphenyl) 4-butoxybenzoate
CID 23011521
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
(4-acetylphenyl) 3-methylbenzoate
CID 795319
[4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate
CID 4668340
(3,4-dihydroxyphenyl) 3-methylbenzoate
CID 139941776

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 3-bromo-4-methylbenzoate?
The IUPAC name of (3-methylphenyl) 3-bromo-4-methylbenzoate (CID 23011064) is (3-methylphenyl) 3-bromo-4-methylbenzoate.
What is the SMILES notation for (3-methylphenyl) 3-bromo-4-methylbenzoate?
The canonical SMILES for (3-methylphenyl) 3-bromo-4-methylbenzoate is Cc1cccc(OC(=O)c2ccc(C)c(Br)c2)c1.
What is the InChIKey of (3-methylphenyl) 3-bromo-4-methylbenzoate?
The InChIKey is QHGDALWHYLHTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2/c1-10-4-3-5-13(8-10)18-15(17)12-7-6-11(2)14(16)9-12/h3-9H,1-2H3.
What are the key properties of (3-methylphenyl) 3-bromo-4-methylbenzoate?
(3-methylphenyl) 3-bromo-4-methylbenzoate has a molecular weight of 305.17 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 3-bromo-4-methylbenzoate is sourced from PubChem (CID 23011064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).