2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione

C28H20Cl2O2 — CID 167435249

IUPAC2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione
SMILESO=C(CC(C(=O)c1ccccc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C28H20Cl2O2/c29-24-15-11-22(12-16-24)28(23-13-17-25(30)18-14-23,27(32)21-9-5-2-6-10-21)19-26(31)20-7-3-1-4-8-20/h1-18H,19H2
InChIKeyFIWOSQHLUSAOAS-UHFFFAOYSA-N
MW459.37 g/mol
LogP7.44
Rot. Bonds7

About 2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione

2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione (PubChem CID 167435249) has the molecular formula C28H20Cl2O2 and a molecular weight of 459.37 g/mol. Its IUPAC name is 2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione.

Molecular Properties

Compound Name2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione
PubChem CID167435249
Molecular FormulaC28H20Cl2O2
Molecular Weight459.37 g/mol
Exact Mass458.08
IUPAC Name2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione
SMILESO=C(CC(C(=O)c1ccccc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C28H20Cl2O2/c29-24-15-11-22(12-16-24)28(23-13-17-25(30)18-14-23,27(32)21-9-5-2-6-10-21)19-26(31)20-7-3-1-4-8-20/h1-18H,19H2
InChIKeyFIWOSQHLUSAOAS-UHFFFAOYSA-N
XLogP7.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.37
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-phenoxyphenyl)-1,2,4-triphenylbutane-1,4-dione
CID 167435267
2-(4-ethylphenyl)-1,2,4-triphenylbutane-1,4-dione
CID 167435265
2,2-bis(4-chlorophenyl)-1-phenyl-2-sulfanylethanone
CID 18982559
3,3-bis(4-chlorophenyl)-2,2-difluoro-1-phenylbutan-1-one
CID 156695080
chlorobenzene;2-chloro-1-phenylethanone
CID 21408930
2-chloro-2-(4-chlorophenyl)-1-phenylethanone
CID 14247251
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
3,3-dibromo-1,3-diphenylpropan-1-one
CID 175272967
2-phenacyl-2-phenylpropanedial
CID 175444896
3-acetyl-3-benzoyl-1-phenylpentane-1,4-dione
CID 123830583
1-(4-chlorophenyl)-2-methyl-2-phenylpropan-1-one
CID 43160394
1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione
CID 11839356

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione?
The IUPAC name of 2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione (CID 167435249) is 2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione.
What is the SMILES notation for 2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione?
The canonical SMILES for 2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione is O=C(CC(C(=O)c1ccccc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione?
The InChIKey is FIWOSQHLUSAOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2O2/c29-24-15-11-22(12-16-24)28(23-13-17-25(30)18-14-23,27(32)21-9-5-2-6-10-21)19-26(31)20-7-3-1-4-8-20/h1-18H,19H2.
What are the key properties of 2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione?
2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione has a molecular weight of 459.37 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-chlorophenyl)-1,4-diphenylbutane-1,4-dione is sourced from PubChem (CID 167435249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).