2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione

C30H22O4 — CID 4277936

IUPAC2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C30H22O4/c31-27(21-13-5-1-6-14-21)25(28(32)22-15-7-2-8-16-22)26(29(33)23-17-9-3-10-18-23)30(34)24-19-11-4-12-20-24/h1-20,25-26H
InChIKeyQPKVOOSJCFCEGP-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.75
Rot. Bonds9

About 2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione

2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione (PubChem CID 4277936) has the molecular formula C30H22O4 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione.

Molecular Properties

Compound Name2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
PubChem CID4277936
Molecular FormulaC30H22O4
Molecular Weight446.50 g/mol
Exact Mass446.15
IUPAC Name2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C30H22O4/c31-27(21-13-5-1-6-14-21)25(28(32)22-15-7-2-8-16-22)26(29(33)23-17-9-3-10-18-23)30(34)24-19-11-4-12-20-24/h1-20,25-26H
InChIKeyQPKVOOSJCFCEGP-UHFFFAOYSA-N
XLogP5.75
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethoxymethyl)-1,3-diphenylpropane-1,3-dione
CID 641430
CID 24998459
CID 24998459
1-phenyl-2-propan-2-ylpentane-1,3-dione
CID 134940183
2,3-di(ethanimidoyl)-1,4-diphenylbutane-1,4-dione
CID 86121634
2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione
CID 177391410
(2R)-2-chloro-2-fluoro-1-phenylethanone
CID 93494146
2-hydroxy-1,2-diphenylethanone
CID 159399559
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
2,3-diamino-4-oxo-4-phenylbutanoic acid
CID 172863570
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
2,5-dibromo-1,6-diphenylhexane-1,6-dione
CID 2762432
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968

Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione?
The IUPAC name of 2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione (CID 4277936) is 2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione.
What is the SMILES notation for 2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione?
The canonical SMILES for 2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione is O=C(c1ccccc1)C(C(=O)c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione?
The InChIKey is QPKVOOSJCFCEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O4/c31-27(21-13-5-1-6-14-21)25(28(32)22-15-7-2-8-16-22)26(29(33)23-17-9-3-10-18-23)30(34)24-19-11-4-12-20-24/h1-20,25-26H.
What are the key properties of 2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione?
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione has a molecular weight of 446.50 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione is sourced from PubChem (CID 4277936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).