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

C22H17ClO2 — CID 6710164

IUPAC2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione
SMILESO=C(CC(C(=O)c1ccccc1)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C22H17ClO2/c23-20-14-8-7-13-18(20)19(22(25)17-11-5-2-6-12-17)15-21(24)16-9-3-1-4-10-16/h1-14,19H,15H2
InChIKeyYVVZNXCLLNQPAH-UHFFFAOYSA-N
MW348.83 g/mol
LogP5.58
Rot. Bonds6

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

2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione (PubChem CID 6710164) has the molecular formula C22H17ClO2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione
PubChem CID6710164
Molecular FormulaC22H17ClO2
Molecular Weight348.83 g/mol
Exact Mass348.09
IUPAC Name2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione
SMILESO=C(CC(C(=O)c1ccccc1)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C22H17ClO2/c23-20-14-8-7-13-18(20)19(22(25)17-11-5-2-6-12-17)15-21(24)16-9-3-1-4-10-16/h1-14,19H,15H2
InChIKeyYVVZNXCLLNQPAH-UHFFFAOYSA-N
XLogP5.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chlorophenyl)-3-fluoro-1-phenylpropan-1-one
CID 154714383
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
S-[1-(2-chlorophenyl)-3-oxo-3-phenylpropyl] benzenecarbothioate
CID 54590268
1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione
CID 18939015
(2S,3S)-3-(2-chlorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11846439
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
3-benzamido-2-(2-chlorophenyl)propanoic acid
CID 170945297
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
(3S)-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 11975499
2-(2-chlorophenyl)-3-(2,6-dichlorophenyl)propanoic acid
CID 79439415
2-(2-chlorophenyl)-4-methylpentanoic acid
CID 79019167

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione?
The IUPAC name of 2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione (CID 6710164) is 2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione.
What is the SMILES notation for 2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione?
The canonical SMILES for 2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione is O=C(CC(C(=O)c1ccccc1)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of 2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione?
The InChIKey is YVVZNXCLLNQPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO2/c23-20-14-8-7-13-18(20)19(22(25)17-11-5-2-6-12-17)15-21(24)16-9-3-1-4-10-16/h1-14,19H,15H2.
What are the key properties of 2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione?
2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione has a molecular weight of 348.83 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1,4-diphenylbutane-1,4-dione is sourced from PubChem (CID 6710164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).