2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione

C33H28O4 — CID 67309998

IUPAC2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione
SMILESCC(C)C(C(=O)c1ccccc1)(C(=O)c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C33H28O4/c1-23(2)33(31(36)26-19-11-5-12-20-26,32(37)27-21-13-6-14-22-27)28(29(34)24-15-7-3-8-16-24)30(35)25-17-9-4-10-18-25/h3-23,28H,1-2H3
InChIKeyXCRRUHOOAIZPAI-UHFFFAOYSA-N
MW488.58 g/mol
LogP6.78
Rot. Bonds10

About 2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione

2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione (PubChem CID 67309998) has the molecular formula C33H28O4 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione
PubChem CID67309998
Molecular FormulaC33H28O4
Molecular Weight488.58 g/mol
Exact Mass488.20
IUPAC Name2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione
SMILESCC(C)C(C(=O)c1ccccc1)(C(=O)c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C33H28O4/c1-23(2)33(31(36)26-19-11-5-12-20-26,32(37)27-21-13-6-14-22-27)28(29(34)24-15-7-3-8-16-24)30(35)25-17-9-4-10-18-25/h3-23,28H,1-2H3
InChIKeyXCRRUHOOAIZPAI-UHFFFAOYSA-N
XLogP6.78
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione with MolForge

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Related Compounds

2-benzoyl-3,3-dimethylbutanoic acid
CID 19596612
tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate
CID 15001701
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate
CID 70173692
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
2-methyl-3-oxo-3-phenylpropanoate
CID 23290395
3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one
CID 13023589

Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione?
The IUPAC name of 2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione (CID 67309998) is 2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione.
What is the SMILES notation for 2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione?
The canonical SMILES for 2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione is CC(C)C(C(=O)c1ccccc1)(C(=O)c1ccccc1)C(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione?
The InChIKey is XCRRUHOOAIZPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O4/c1-23(2)33(31(36)26-19-11-5-12-20-26,32(37)27-21-13-6-14-22-27)28(29(34)24-15-7-3-8-16-24)30(35)25-17-9-4-10-18-25/h3-23,28H,1-2H3.
What are the key properties of 2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione?
2,3-dibenzoyl-1,4-diphenyl-2-propan-2-ylbutane-1,4-dione has a molecular weight of 488.58 g/mol, XLogP of 6.78, 10 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-diphenyl-2-propan-2-ylbutane-1,4-dione is sourced from PubChem (CID 67309998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).