methyl 4-[2-(bromomethyl)benzoyl]benzoate

C16H13BrO3 — CID 58257260

IUPACmethyl 4-[2-(bromomethyl)benzoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2ccccc2CBr)cc1
InChIInChI=1S/C16H13BrO3/c1-20-16(19)12-8-6-11(7-9-12)15(18)14-5-3-2-4-13(14)10-17/h2-9H,10H2,1H3
InChIKeyWEMQEYZNQPRAGI-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.60
Rot. Bonds4

About methyl 4-[2-(bromomethyl)benzoyl]benzoate

methyl 4-[2-(bromomethyl)benzoyl]benzoate (PubChem CID 58257260) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is methyl 4-[2-(bromomethyl)benzoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(bromomethyl)benzoyl]benzoate
PubChem CID58257260
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Namemethyl 4-[2-(bromomethyl)benzoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)c2ccccc2CBr)cc1
InChIInChI=1S/C16H13BrO3/c1-20-16(19)12-8-6-11(7-9-12)15(18)14-5-3-2-4-13(14)10-17/h2-9H,10H2,1H3
InChIKeyWEMQEYZNQPRAGI-UHFFFAOYSA-N
XLogP3.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
methyl 4-[2-(bromomethyl)-3-fluorobenzoyl]benzoate
CID 67156122
methyl 4-(2-methoxybenzoyl)benzoate
CID 22408243
bromo 2-(bromomethyl)benzoate
CID 67515406
[2-(bromomethyl)phenyl]-(3-bromophenyl)methanone
CID 67346438
2-[2-(4-methoxybenzoyl)phenyl]acetic acid
CID 15621221
methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate
CID 42631900
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate
CID 54337948
(E)-2-[2-(bromomethyl)phenyl]-3-methoxybut-2-enoic acid
CID 67765035
methyl 2-[[2-(2-methylbenzoyl)phenyl]methyl]benzoate
CID 10545389

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(bromomethyl)benzoyl]benzoate?
The IUPAC name of methyl 4-[2-(bromomethyl)benzoyl]benzoate (CID 58257260) is methyl 4-[2-(bromomethyl)benzoyl]benzoate.
What is the SMILES notation for methyl 4-[2-(bromomethyl)benzoyl]benzoate?
The canonical SMILES for methyl 4-[2-(bromomethyl)benzoyl]benzoate is COC(=O)c1ccc(C(=O)c2ccccc2CBr)cc1.
What is the InChIKey of methyl 4-[2-(bromomethyl)benzoyl]benzoate?
The InChIKey is WEMQEYZNQPRAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3/c1-20-16(19)12-8-6-11(7-9-12)15(18)14-5-3-2-4-13(14)10-17/h2-9H,10H2,1H3.
What are the key properties of methyl 4-[2-(bromomethyl)benzoyl]benzoate?
methyl 4-[2-(bromomethyl)benzoyl]benzoate has a molecular weight of 333.18 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(bromomethyl)benzoyl]benzoate is sourced from PubChem (CID 58257260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).