(2-bromophenyl)methyl 2-benzylbenzoate

C21H17BrO2 — CID 7809558

IUPAC(2-bromophenyl)methyl 2-benzylbenzoate
SMILESO=C(OCc1ccccc1Br)c1ccccc1Cc1ccccc1
InChIInChI=1S/C21H17BrO2/c22-20-13-7-5-11-18(20)15-24-21(23)19-12-6-4-10-17(19)14-16-8-2-1-3-9-16/h1-13H,14-15H2
InChIKeyXZRLZZHPMWUGRG-UHFFFAOYSA-N
MW381.27 g/mol
LogP5.40
Rot. Bonds5

About (2-bromophenyl)methyl 2-benzylbenzoate

(2-bromophenyl)methyl 2-benzylbenzoate (PubChem CID 7809558) has the molecular formula C21H17BrO2 and a molecular weight of 381.27 g/mol. Its IUPAC name is (2-bromophenyl)methyl 2-benzylbenzoate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 2-benzylbenzoate
PubChem CID7809558
Molecular FormulaC21H17BrO2
Molecular Weight381.27 g/mol
Exact Mass380.04
IUPAC Name(2-bromophenyl)methyl 2-benzylbenzoate
SMILESO=C(OCc1ccccc1Br)c1ccccc1Cc1ccccc1
InChIInChI=1S/C21H17BrO2/c22-20-13-7-5-11-18(20)15-24-21(23)19-12-6-4-10-17(19)14-16-8-2-1-3-9-16/h1-13H,14-15H2
InChIKeyXZRLZZHPMWUGRG-UHFFFAOYSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.27
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2-bromophenyl)methyl 2-benzylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate
CID 102160109
[2-(methylamino)-2-oxoethyl] 2-benzylbenzoate
CID 18074052
(2-bromophenyl)methyl 2-(2-amino-2-oxoethoxy)benzoate
CID 55444267
(2-phenylmethoxyphenyl)methyl 3-bromo-2-hydroxybenzoate
CID 167872103
benzyl 2,4-dibenzylbenzoate
CID 22352888
4-[(2-bromophenyl)methyl]benzoic acid
CID 116927223
[2-(2-methylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715820
(2-bromophenyl)methyl 4-chlorobenzoate
CID 102346194
(2-bromophenyl)methyl 4-(2-aminoethyl)benzoate
CID 82824669
[(2S)-1-amino-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7382431
(2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate
CID 3008595
(2-benzylphenyl)-(4-bromophenyl)methanone
CID 141365768

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 2-benzylbenzoate?
The IUPAC name of (2-bromophenyl)methyl 2-benzylbenzoate (CID 7809558) is (2-bromophenyl)methyl 2-benzylbenzoate.
What is the SMILES notation for (2-bromophenyl)methyl 2-benzylbenzoate?
The canonical SMILES for (2-bromophenyl)methyl 2-benzylbenzoate is O=C(OCc1ccccc1Br)c1ccccc1Cc1ccccc1.
What is the InChIKey of (2-bromophenyl)methyl 2-benzylbenzoate?
The InChIKey is XZRLZZHPMWUGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO2/c22-20-13-7-5-11-18(20)15-24-21(23)19-12-6-4-10-17(19)14-16-8-2-1-3-9-16/h1-13H,14-15H2.
What are the key properties of (2-bromophenyl)methyl 2-benzylbenzoate?
(2-bromophenyl)methyl 2-benzylbenzoate has a molecular weight of 381.27 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 2-benzylbenzoate is sourced from PubChem (CID 7809558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).