3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane

C51H38Br4O12 — CID 158904129

IUPAC3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane
SMILESCC.CC.CC.O=C1C(=O)c2c(C(=O)c3ccccc3)coc2C(Br)=C1Br.O=C1C(=O)c2c(C(=O)c3ccccc3)coc2C=C1Br.O=C1C=C(Br)c2occ(C(=O)c3ccccc3)c2C1=O
InChIInChI=1S/C15H6Br2O4.2C15H7BrO4.3C2H6/c16-10-11(17)15-9(13(19)14(10)20)8(6-21-15)12(18)7-4-2-1-3-5-7;16-10-6-11(17)14(19)12-9(7-20-15(10)12)13(18)8-4-2-1-3-5-8;16-10-6-11-12(15(19)14(10)18)9(7-20-11)13(17)8-4-2-1-3-5-8;3*1-2/h1-6H;2*1-7H;3*1-2H3
InChIKeyJFVARQAMHKZTGA-UHFFFAOYSA-N
MW1162.47 g/mol
LogP12.84
Rot. Bonds6

About 3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane

3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane (PubChem CID 158904129) has the molecular formula C51H38Br4O12 and a molecular weight of 1162.47 g/mol. Its IUPAC name is 3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane.

Molecular Properties

Compound Name3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane
PubChem CID158904129
Molecular FormulaC51H38Br4O12
Molecular Weight1162.47 g/mol
Exact Mass1157.91
IUPAC Name3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane
SMILESCC.CC.CC.O=C1C(=O)c2c(C(=O)c3ccccc3)coc2C(Br)=C1Br.O=C1C(=O)c2c(C(=O)c3ccccc3)coc2C=C1Br.O=C1C=C(Br)c2occ(C(=O)c3ccccc3)c2C1=O
InChIInChI=1S/C15H6Br2O4.2C15H7BrO4.3C2H6/c16-10-11(17)15-9(13(19)14(10)20)8(6-21-15)12(18)7-4-2-1-3-5-7;16-10-6-11(17)14(19)12-9(7-20-15(10)12)13(18)8-4-2-1-3-5-8;16-10-6-11-12(15(19)14(10)18)9(7-20-11)13(17)8-4-2-1-3-5-8;3*1-2/h1-6H;2*1-7H;3*1-2H3
InChIKeyJFVARQAMHKZTGA-UHFFFAOYSA-N
XLogP12.84
TPSA193.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.47
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane with MolForge

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

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Related Compounds

6-Bromo-3-(4-methylbenzoyl)-1-benzofuran-4,5-dione
CID 1736340
6,7-Dibromo-3-(4-methoxybenzoyl)-1-benzofuran-4,5-dione
CID 49820310
7-Bromo-3-(4-fluorobenzoyl)-6-methyl-1-benzofuran-4,5-dione
CID 70833998
3-Benzoyl-6-bromo-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione
CID 11836865
2,6-Ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-3,4-diphenylfuran-2-yl]-(furan-2-yl)methylidene]cyclohexa-2,5-dien-1-one
CID 20823543
3-Benzoyl-6,7-dibromo-1-benzofuran-4,5-dione
CID 49820463
6,7-Dibromo-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione
CID 49820464
3-Benzoyl-7-bromo-1-benzofuran-4,5-dione
CID 66804808
3-Benzoyl-7-bromo-6-methyl-1-benzofuran-4,5-dione
CID 66806158
CID 87160163
CID 87160163
6-Bromo-7-methyl-3-(3-methylbenzoyl)-1-benzofuran-4,5-dione
CID 91216100
3-Benzoyl-6-bromo-7-methyl-1-benzofuran-4,5-dione
CID 91380668

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane?
The IUPAC name of 3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane (CID 158904129) is 3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane.
What is the SMILES notation for 3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane?
The canonical SMILES for 3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane is CC.CC.CC.O=C1C(=O)c2c(C(=O)c3ccccc3)coc2C(Br)=C1Br.O=C1C(=O)c2c(C(=O)c3ccccc3)coc2C=C1Br.O=C1C=C(Br)c2occ(C(=O)c3ccccc3)c2C1=O.
What is the InChIKey of 3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane?
The InChIKey is JFVARQAMHKZTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Br2O4.2C15H7BrO4.3C2H6/c16-10-11(17)15-9(13(19)14(10)20)8(6-21-15)12(18)7-4-2-1-3-5-7;16-10-6-11(17)14(19)12-9(7-20-15(10)12)13(18)8-4-2-1-3-5-8;16-10-6-11-12(15(19)14(10)18)9(7-20-11)13(17)8-4-2-1-3-5-8;3*1-2/h1-6H;2*1-7H;3*1-2H3.
What are the key properties of 3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane?
3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane has a molecular weight of 1162.47 g/mol, XLogP of 12.84, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-6-bromo-1-benzofuran-4,5-dione;3-benzoyl-7-bromo-1-benzofuran-4,5-dione;3-benzoyl-6,7-dibromo-1-benzofuran-4,5-dione;ethane is sourced from PubChem (CID 158904129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).