(4-benzoyloxy-3-bromophenyl) benzoate

C20H13BrO4 — CID 1103889

IUPAC(4-benzoyloxy-3-bromophenyl) benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccccc2)c(Br)c1)c1ccccc1
InChIInChI=1S/C20H13BrO4/c21-17-13-16(24-19(22)14-7-3-1-4-8-14)11-12-18(17)25-20(23)15-9-5-2-6-10-15/h1-13H
InChIKeyNQIPWKPOKFIRIQ-UHFFFAOYSA-N
MW397.22 g/mol
LogP4.89
Rot. Bonds4

About (4-benzoyloxy-3-bromophenyl) benzoate

(4-benzoyloxy-3-bromophenyl) benzoate (PubChem CID 1103889) has the molecular formula C20H13BrO4 and a molecular weight of 397.22 g/mol. Its IUPAC name is (4-benzoyloxy-3-bromophenyl) benzoate.

Molecular Properties

Compound Name(4-benzoyloxy-3-bromophenyl) benzoate
PubChem CID1103889
Molecular FormulaC20H13BrO4
Molecular Weight397.22 g/mol
Exact Mass396.00
IUPAC Name(4-benzoyloxy-3-bromophenyl) benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccccc2)c(Br)c1)c1ccccc1
InChIInChI=1S/C20H13BrO4/c21-17-13-16(24-19(22)14-7-3-1-4-8-14)11-12-18(17)25-20(23)15-9-5-2-6-10-15/h1-13H
InChIKeyNQIPWKPOKFIRIQ-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-benzoyloxy-3-bromophenyl) benzoate 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

(2,4-dibromophenyl) 4-benzoylbenzoate
CID 2316078
(3-benzoyloxy-4-chlorophenyl) benzoate
CID 102086549
[2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate
CID 141250024
(3-amino-4-methoxyphenyl) benzoate
CID 59041635
[3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate
CID 1097530
(2-bromo-4-fluorophenyl) 4-methoxybenzoate
CID 530779
(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
CID 89390989
bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate
CID 91742491
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
(2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate
CID 23011933

Frequently Asked Questions

What is the IUPAC name of (4-benzoyloxy-3-bromophenyl) benzoate?
The IUPAC name of (4-benzoyloxy-3-bromophenyl) benzoate (CID 1103889) is (4-benzoyloxy-3-bromophenyl) benzoate.
What is the SMILES notation for (4-benzoyloxy-3-bromophenyl) benzoate?
The canonical SMILES for (4-benzoyloxy-3-bromophenyl) benzoate is O=C(Oc1ccc(OC(=O)c2ccccc2)c(Br)c1)c1ccccc1.
What is the InChIKey of (4-benzoyloxy-3-bromophenyl) benzoate?
The InChIKey is NQIPWKPOKFIRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrO4/c21-17-13-16(24-19(22)14-7-3-1-4-8-14)11-12-18(17)25-20(23)15-9-5-2-6-10-15/h1-13H.
What are the key properties of (4-benzoyloxy-3-bromophenyl) benzoate?
(4-benzoyloxy-3-bromophenyl) benzoate has a molecular weight of 397.22 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyloxy-3-bromophenyl) benzoate is sourced from PubChem (CID 1103889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).