(3,5-dibromobenzoyl) 3,5-dibromobenzoate

C14H6Br4O3 — CID 101290900

IUPAC(3,5-dibromobenzoyl) 3,5-dibromobenzoate
SMILESO=C(OC(=O)c1cc(Br)cc(Br)c1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C14H6Br4O3/c15-9-1-7(2-10(16)5-9)13(19)21-14(20)8-3-11(17)6-12(18)4-8/h1-6H
InChIKeyBAVQXVFXAVULNF-UHFFFAOYSA-N
MW541.82 g/mol
LogP5.73
Rot. Bonds2

About (3,5-dibromobenzoyl) 3,5-dibromobenzoate

(3,5-dibromobenzoyl) 3,5-dibromobenzoate (PubChem CID 101290900) has the molecular formula C14H6Br4O3 and a molecular weight of 541.82 g/mol. Its IUPAC name is (3,5-dibromobenzoyl) 3,5-dibromobenzoate.

Molecular Properties

Compound Name(3,5-dibromobenzoyl) 3,5-dibromobenzoate
PubChem CID101290900
Molecular FormulaC14H6Br4O3
Molecular Weight541.82 g/mol
Exact Mass537.71
IUPAC Name(3,5-dibromobenzoyl) 3,5-dibromobenzoate
SMILESO=C(OC(=O)c1cc(Br)cc(Br)c1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C14H6Br4O3/c15-9-1-7(2-10(16)5-9)13(19)21-14(20)8-3-11(17)6-12(18)4-8/h1-6H
InChIKeyBAVQXVFXAVULNF-UHFFFAOYSA-N
XLogP5.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3,5-dibromobenzoyl) 2,6-dimethoxybenzoate
CID 174580615
(2,4,6-tribromophenyl) 3,5-dibromobenzoate
CID 19911714
cyclopropyl-(3,5-dibromophenyl)methanone
CID 107976980
(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate
CID 11780991
2-(3,5-dibromophenyl)-2-oxoacetic acid
CID 175783678
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-bromo-5-methylbenzenecarboperoxoate
CID 166686866
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
methyl 3-bromo-5-(dimethylamino)benzoate
CID 130652626
propyl 3-bromo-5-methylbenzoate
CID 115999532
acetyl 4-bromobenzoate
CID 12637961
(3,5-dibromophenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 107979582

Frequently Asked Questions

What is the IUPAC name of (3,5-dibromobenzoyl) 3,5-dibromobenzoate?
The IUPAC name of (3,5-dibromobenzoyl) 3,5-dibromobenzoate (CID 101290900) is (3,5-dibromobenzoyl) 3,5-dibromobenzoate.
What is the SMILES notation for (3,5-dibromobenzoyl) 3,5-dibromobenzoate?
The canonical SMILES for (3,5-dibromobenzoyl) 3,5-dibromobenzoate is O=C(OC(=O)c1cc(Br)cc(Br)c1)c1cc(Br)cc(Br)c1.
What is the InChIKey of (3,5-dibromobenzoyl) 3,5-dibromobenzoate?
The InChIKey is BAVQXVFXAVULNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br4O3/c15-9-1-7(2-10(16)5-9)13(19)21-14(20)8-3-11(17)6-12(18)4-8/h1-6H.
What are the key properties of (3,5-dibromobenzoyl) 3,5-dibromobenzoate?
(3,5-dibromobenzoyl) 3,5-dibromobenzoate has a molecular weight of 541.82 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dibromobenzoyl) 3,5-dibromobenzoate is sourced from PubChem (CID 101290900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).