1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione

C18H15ClO3 — CID 19847705

IUPAC1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione
SMILESCC(C(=O)CC(=O)c1ccccc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C18H15ClO3/c1-12(18(22)14-9-5-6-10-15(14)19)16(20)11-17(21)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3
InChIKeySIOMSBRFGFVOTO-UHFFFAOYSA-N
MW314.77 g/mol
LogP4.00
Rot. Bonds6

About 1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione

1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione (PubChem CID 19847705) has the molecular formula C18H15ClO3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione
PubChem CID19847705
Molecular FormulaC18H15ClO3
Molecular Weight314.77 g/mol
Exact Mass314.07
IUPAC Name1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione
SMILESCC(C(=O)CC(=O)c1ccccc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C18H15ClO3/c1-12(18(22)14-9-5-6-10-15(14)19)16(20)11-17(21)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3
InChIKeySIOMSBRFGFVOTO-UHFFFAOYSA-N
XLogP4.00
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.00
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

2-methyl-1,5-diphenylpentane-1,3,5-trione
CID 14303545
2-methyl-5-phenyl-1-pyridin-4-ylpentane-1,3,5-trione
CID 14373878
1-(4-methoxyphenyl)-2-methyl-5-phenylpentane-1,3,5-trione
CID 19847704
1-(2-chlorophenyl)-2-hydroxypropan-1-one
CID 11830112
2-chloro-1-(2-chlorophenyl)propan-1-one
CID 12808115
(4R)-4-(3,4-dichlorophenoxy)-1-phenylpentane-1,3-dione
CID 23625448
1-(4-chlorophenyl)-2,5-diphenylpentane-1,3,5-trione
CID 11839356
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
3,5-dioxo-2,5-diphenylpentanoic acid
CID 54247334
1-(2-chlorophenyl)-2-methylsulfonylpropan-1-one
CID 114963310

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione?
The IUPAC name of 1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione (CID 19847705) is 1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione.
What is the SMILES notation for 1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione?
The canonical SMILES for 1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione is CC(C(=O)CC(=O)c1ccccc1)C(=O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione?
The InChIKey is SIOMSBRFGFVOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO3/c1-12(18(22)14-9-5-6-10-15(14)19)16(20)11-17(21)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione?
1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione has a molecular weight of 314.77 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione is sourced from PubChem (CID 19847705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).