(2,4-dibromophenyl) 4-benzoylbenzoate

C20H12Br2O3 — CID 2316078

IUPAC(2,4-dibromophenyl) 4-benzoylbenzoate
SMILESO=C(Oc1ccc(Br)cc1Br)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H12Br2O3/c21-16-10-11-18(17(22)12-16)25-20(24)15-8-6-14(7-9-15)19(23)13-4-2-1-3-5-13/h1-12H
InChIKeyNKMMMRUSSRNFHA-UHFFFAOYSA-N
MW460.12 g/mol
LogP5.66
Rot. Bonds4

About (2,4-dibromophenyl) 4-benzoylbenzoate

(2,4-dibromophenyl) 4-benzoylbenzoate (PubChem CID 2316078) has the molecular formula C20H12Br2O3 and a molecular weight of 460.12 g/mol. Its IUPAC name is (2,4-dibromophenyl) 4-benzoylbenzoate.

Molecular Properties

Compound Name(2,4-dibromophenyl) 4-benzoylbenzoate
PubChem CID2316078
Molecular FormulaC20H12Br2O3
Molecular Weight460.12 g/mol
Exact Mass457.92
IUPAC Name(2,4-dibromophenyl) 4-benzoylbenzoate
SMILESO=C(Oc1ccc(Br)cc1Br)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H12Br2O3/c21-16-10-11-18(17(22)12-16)25-20(24)15-8-6-14(7-9-15)19(23)13-4-2-1-3-5-13/h1-12H
InChIKeyNKMMMRUSSRNFHA-UHFFFAOYSA-N
XLogP5.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.12
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889
(2,4-dibromophenyl) 4-nitrobenzoate
CID 1378798
(2,4,6-tribromophenyl) benzoate
CID 13070430
(2,4-dibromophenyl) 4-butoxybenzoate
CID 23011527
[2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate
CID 141250024
(2,4-dibromophenyl) 2-fluorobenzoate
CID 23011822
bis(2,4-dibromophenyl) carbonate
CID 54492294
bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate
CID 91742491
(1,8-dibenzoyl-7-benzoyloxynaphthalen-2-yl) benzoate
CID 139084342
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944
(2,4-dibromophenyl) carbonofluoridate
CID 165349274

Frequently Asked Questions

What is the IUPAC name of (2,4-dibromophenyl) 4-benzoylbenzoate?
The IUPAC name of (2,4-dibromophenyl) 4-benzoylbenzoate (CID 2316078) is (2,4-dibromophenyl) 4-benzoylbenzoate.
What is the SMILES notation for (2,4-dibromophenyl) 4-benzoylbenzoate?
The canonical SMILES for (2,4-dibromophenyl) 4-benzoylbenzoate is O=C(Oc1ccc(Br)cc1Br)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (2,4-dibromophenyl) 4-benzoylbenzoate?
The InChIKey is NKMMMRUSSRNFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Br2O3/c21-16-10-11-18(17(22)12-16)25-20(24)15-8-6-14(7-9-15)19(23)13-4-2-1-3-5-13/h1-12H.
What are the key properties of (2,4-dibromophenyl) 4-benzoylbenzoate?
(2,4-dibromophenyl) 4-benzoylbenzoate has a molecular weight of 460.12 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dibromophenyl) 4-benzoylbenzoate is sourced from PubChem (CID 2316078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).