3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione

C13H15ClO2 — CID 11557749

IUPAC3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2/c1-8(13(9(2)15)10(3)16)11-4-6-12(14)7-5-11/h4-8,13H,1-3H3
InChIKeyODCQMUOFDAFPMM-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.24
Rot. Bonds4

About 3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione

3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione (PubChem CID 11557749) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione
PubChem CID11557749
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO2/c1-8(13(9(2)15)10(3)16)11-4-6-12(14)7-5-11/h4-8,13H,1-3H3
InChIKeyODCQMUOFDAFPMM-UHFFFAOYSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[1-(4-chlorophenyl)ethyl]pentane-2,4-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

(3S)-3-(4-chlorophenyl)butan-2-one
CID 94841773
3-(4-chlorophenyl)butan-2-one
CID 21269944
(3R)-3-(4-chlorophenyl)butan-2-one
CID 90139633
1-(4-chlorophenyl)-1-sulfanylpropan-2-one
CID 163571733
3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
CID 46243237
2-amino-3-(4-chlorophenyl)butanoic acid
CID 12743550
1-chloro-4-(3-methylbutan-2-yl)benzene;ethane
CID 166470462
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
1-(4-chlorophenyl)-1-(methylamino)propan-2-one
CID 116955808
3,4-dibromo-4-(4-chlorophenyl)butan-2-one
CID 3755690
1-(4-chlorophenyl)-2-methylbutane-1,3-dione
CID 83533665
1-(4-chlorophenyl)ethanol;1-(4-chlorophenyl)ethanone
CID 159128933

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione?
The IUPAC name of 3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione (CID 11557749) is 3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione is CC(=O)C(C(C)=O)C(C)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione?
The InChIKey is ODCQMUOFDAFPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-8(13(9(2)15)10(3)16)11-4-6-12(14)7-5-11/h4-8,13H,1-3H3.
What are the key properties of 3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione?
3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione has a molecular weight of 238.71 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione is sourced from PubChem (CID 11557749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).