1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione

C24H20Cl2O2 — CID 66572947

IUPAC1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
SMILESCc1ccc(C(=O)CC(CC(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H20Cl2O2/c1-16-2-4-18(5-3-16)23(27)14-20(17-6-10-21(25)11-7-17)15-24(28)19-8-12-22(26)13-9-19/h2-13,20H,14-15H2,1H3
InChIKeyIJVSJYFIUGSPJR-UHFFFAOYSA-N
MW411.33 g/mol
LogP6.93
Rot. Bonds7

About 1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione

1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione (PubChem CID 66572947) has the molecular formula C24H20Cl2O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is 1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione.

Molecular Properties

Compound Name1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
PubChem CID66572947
Molecular FormulaC24H20Cl2O2
Molecular Weight411.33 g/mol
Exact Mass410.08
IUPAC Name1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
SMILESCc1ccc(C(=O)CC(CC(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H20Cl2O2/c1-16-2-4-18(5-3-16)23(27)14-20(17-6-10-21(25)11-7-17)15-24(28)19-8-12-22(26)13-9-19/h2-13,20H,14-15H2,1H3
InChIKeyIJVSJYFIUGSPJR-UHFFFAOYSA-N
XLogP6.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.33
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
CID 46242276
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630
3-(4-chlorophenyl)-1-phenylpentan-1-one
CID 11391641
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591664
3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one
CID 132593475
(3S)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)heptan-1-one
CID 101470095
(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 679892
1-(4-chlorophenyl)-2-(4-methylphenoxy)ethanone
CID 43413080
3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one
CID 17384326
3-amino-1-(4-methylphenyl)butan-1-one
CID 55254036
1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one
CID 134357964

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione?
The IUPAC name of 1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione (CID 66572947) is 1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione.
What is the SMILES notation for 1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione?
The canonical SMILES for 1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione is Cc1ccc(C(=O)CC(CC(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione?
The InChIKey is IJVSJYFIUGSPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2O2/c1-16-2-4-18(5-3-16)23(27)14-20(17-6-10-21(25)11-7-17)15-24(28)19-8-12-22(26)13-9-19/h2-13,20H,14-15H2,1H3.
What are the key properties of 1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione?
1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione has a molecular weight of 411.33 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione is sourced from PubChem (CID 66572947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).