bromomethyl 6-chloro-2-methyl-3-phenylbenzoate

C15H12BrClO2 — CID 123356730

IUPACbromomethyl 6-chloro-2-methyl-3-phenylbenzoate
SMILESCc1c(-c2ccccc2)ccc(Cl)c1C(=O)OCBr
InChIInChI=1S/C15H12BrClO2/c1-10-12(11-5-3-2-4-6-11)7-8-13(17)14(10)15(18)19-9-16/h2-8H,9H2,1H3
InChIKeyPFTQSBZVMBZFJI-UHFFFAOYSA-N
MW339.62 g/mol
LogP4.82
Rot. Bonds3

About bromomethyl 6-chloro-2-methyl-3-phenylbenzoate

bromomethyl 6-chloro-2-methyl-3-phenylbenzoate (PubChem CID 123356730) has the molecular formula C15H12BrClO2 and a molecular weight of 339.62 g/mol. Its IUPAC name is bromomethyl 6-chloro-2-methyl-3-phenylbenzoate.

Molecular Properties

Compound Namebromomethyl 6-chloro-2-methyl-3-phenylbenzoate
PubChem CID123356730
Molecular FormulaC15H12BrClO2
Molecular Weight339.62 g/mol
Exact Mass337.97
IUPAC Namebromomethyl 6-chloro-2-methyl-3-phenylbenzoate
SMILESCc1c(-c2ccccc2)ccc(Cl)c1C(=O)OCBr
InChIInChI=1S/C15H12BrClO2/c1-10-12(11-5-3-2-4-6-11)7-8-13(17)14(10)15(18)19-9-16/h2-8H,9H2,1H3
InChIKeyPFTQSBZVMBZFJI-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.62
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-chloro-6-phenylbenzoate
CID 107529091
methyl 2,6-dimethyl-3-phenylbenzoate
CID 13216678
2,6-dimethyl-3-phenylbenzamide;hydrochloride
CID 175606974
diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate
CID 10500140
ethyl 6-chloro-3-fluoro-2-methylbenzoate
CID 130921289
ethyl 2-(bromomethyl)-3,6-dichlorobenzoate
CID 86723724
ethyl 2-chloro-8-phenylcyclohepta[b]pyrrole-3-carboxylate
CID 10614988
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 5-chloro-2-hydroxy-3,6-dimethyl-4-phenylbenzoate
CID 101384022
ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 135563860
ethyl 6-chloro-3-formyl-2-methylbenzoate
CID 171006023
ethyl 2-chloro-4-phenylcyclohepta[b]pyrrole-3-carboxylate
CID 10519135

Frequently Asked Questions

What is the IUPAC name of bromomethyl 6-chloro-2-methyl-3-phenylbenzoate?
The IUPAC name of bromomethyl 6-chloro-2-methyl-3-phenylbenzoate (CID 123356730) is bromomethyl 6-chloro-2-methyl-3-phenylbenzoate.
What is the SMILES notation for bromomethyl 6-chloro-2-methyl-3-phenylbenzoate?
The canonical SMILES for bromomethyl 6-chloro-2-methyl-3-phenylbenzoate is Cc1c(-c2ccccc2)ccc(Cl)c1C(=O)OCBr.
What is the InChIKey of bromomethyl 6-chloro-2-methyl-3-phenylbenzoate?
The InChIKey is PFTQSBZVMBZFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO2/c1-10-12(11-5-3-2-4-6-11)7-8-13(17)14(10)15(18)19-9-16/h2-8H,9H2,1H3.
What are the key properties of bromomethyl 6-chloro-2-methyl-3-phenylbenzoate?
bromomethyl 6-chloro-2-methyl-3-phenylbenzoate has a molecular weight of 339.62 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl 6-chloro-2-methyl-3-phenylbenzoate is sourced from PubChem (CID 123356730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).