1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione

C23H17ClO3 — CID 11839356

IUPAC1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione
SMILESO=C(CC(=O)C(C(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17ClO3/c24-19-13-11-18(12-14-19)23(27)22(17-9-5-2-6-10-17)21(26)15-20(25)16-7-3-1-4-8-16/h1-14,22H,15H2
InChIKeyFSQWXBNXGNTTNK-UHFFFAOYSA-N
MW376.84 g/mol
LogP5.15
Rot. Bonds7

About 1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione

1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione (PubChem CID 11839356) has the molecular formula C23H17ClO3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione
PubChem CID11839356
Molecular FormulaC23H17ClO3
Molecular Weight376.84 g/mol
Exact Mass376.09
IUPAC Name1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione
SMILESO=C(CC(=O)C(C(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17ClO3/c24-19-13-11-18(12-14-19)23(27)22(17-9-5-2-6-10-17)21(26)15-20(25)16-7-3-1-4-8-16/h1-14,22H,15H2
InChIKeyFSQWXBNXGNTTNK-UHFFFAOYSA-N
XLogP5.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dioxo-2,5-diphenylpentanoic acid
CID 54247334
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
1-(4-chlorophenyl)-4,4-difluorobutane-1,3-dione
CID 15338013
1-(4-chlorophenyl)-4-phenyl-2-pyridin-4-ylbutane-1,4-dione
CID 18939015
1-(4-chlorophenyl)-3-hydroxy-2-phenylpropan-1-one
CID 122226240
(2R)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 86308998
2-methyl-1,5-diphenylpentane-1,3,5-trione
CID 14303545
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione
CID 19847705
phenyl 2-(4-chlorophenyl)-3-oxo-3-phenylpropanoate
CID 150624704
2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid
CID 67292277
3-(4-chlorophenyl)-3-(hydroxyamino)-1-phenylpropan-1-one
CID 15639390

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione?
The IUPAC name of 1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione (CID 11839356) is 1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione.
What is the SMILES notation for 1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione?
The canonical SMILES for 1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione is O=C(CC(=O)C(C(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione?
The InChIKey is FSQWXBNXGNTTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClO3/c24-19-13-11-18(12-14-19)23(27)22(17-9-5-2-6-10-17)21(26)15-20(25)16-7-3-1-4-8-16/h1-14,22H,15H2.
What are the key properties of 1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione?
1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione has a molecular weight of 376.84 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione is sourced from PubChem (CID 11839356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).