(4-bromophenyl)methyl benzoate

C14H11BrO2 — CID 44587066

IUPAC(4-bromophenyl)methyl benzoate
SMILESO=C(OCc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C14H11BrO2/c15-13-8-6-11(7-9-13)10-17-14(16)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyZXNNWLRBSJBCPS-UHFFFAOYSA-N
MW291.14 g/mol
LogP3.81
Rot. Bonds3

About (4-bromophenyl)methyl benzoate

(4-bromophenyl)methyl benzoate (PubChem CID 44587066) has the molecular formula C14H11BrO2 and a molecular weight of 291.14 g/mol. Its IUPAC name is (4-bromophenyl)methyl benzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl benzoate
PubChem CID44587066
Molecular FormulaC14H11BrO2
Molecular Weight291.14 g/mol
Exact Mass289.99
IUPAC Name(4-bromophenyl)methyl benzoate
SMILESO=C(OCc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C14H11BrO2/c15-13-8-6-11(7-9-13)10-17-14(16)12-4-2-1-3-5-12/h1-9H,10H2
InChIKeyZXNNWLRBSJBCPS-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4-bromophenyl)methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl benzoate?
The IUPAC name of (4-bromophenyl)methyl benzoate (CID 44587066) is (4-bromophenyl)methyl benzoate.
What is the SMILES notation for (4-bromophenyl)methyl benzoate?
The canonical SMILES for (4-bromophenyl)methyl benzoate is O=C(OCc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of (4-bromophenyl)methyl benzoate?
The InChIKey is ZXNNWLRBSJBCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO2/c15-13-8-6-11(7-9-13)10-17-14(16)12-4-2-1-3-5-12/h1-9H,10H2.
What are the key properties of (4-bromophenyl)methyl benzoate?
(4-bromophenyl)methyl benzoate has a molecular weight of 291.14 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl benzoate is sourced from PubChem (CID 44587066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).