5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate

C17H16ClO4- — CID 134092725

IUPAC5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate
SMILESCC(=O)C(C(C)=O)C1=C([O-])CC(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C17H17ClO4/c1-9(19)16(10(2)20)17-14(21)7-12(8-15(17)22)11-3-5-13(18)6-4-11/h3-6,12,16,21H,7-8H2,1-2H3/p-1
InChIKeyXIKPRNIAGRVUOE-UHFFFAOYSA-M
MW319.76 g/mol
LogP2.20
Rot. Bonds4

About 5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate

5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate (PubChem CID 134092725) has the molecular formula C17H16ClO4- and a molecular weight of 319.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate
PubChem CID134092725
Molecular FormulaC17H16ClO4-
Molecular Weight319.76 g/mol
Exact Mass319.07
IUPAC Name5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate
SMILESCC(=O)C(C(C)=O)C1=C([O-])CC(c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C17H17ClO4/c1-9(19)16(10(2)20)17-14(21)7-12(8-15(17)22)11-3-5-13(18)6-4-11/h3-6,12,16,21H,7-8H2,1-2H3/p-1
InChIKeyXIKPRNIAGRVUOE-UHFFFAOYSA-M
XLogP2.20
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate 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

5-(4-chlorophenyl)-2-[(Z)-[methyl(oxido)azaniumylidene]methyl]-3-oxocyclohexen-1-olate
CID 137279005
N-[(7S)-7-(4-chlorophenyl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]acetamide
CID 831476
2-amino-7-(4-chlorophenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 11948703
2-bromo-5-(4-chlorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 102547313
(6S,9S)-5-acetyl-9-(4-chlorophenyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1414648
(6S,9R)-5-acetyl-9-(4-chlorophenyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1398737
methyl (6R)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 713643
(6R,9R)-5-acetyl-6-(3-chlorophenyl)-9-(4-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493200
1-[4-(4-chlorophenyl)-2-hydroxycyclohexyl]ethanone
CID 91060117
ethyl 4-(4-chlorophenyl)-6-oxo-2-phenylcyclohexene-1-carboxylate
CID 141130050
(6S,9S)-6-(4-chlorophenyl)-9-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1386875
(6R,9R)-6-(4-chlorophenyl)-9-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1386872

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate?
The IUPAC name of 5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate (CID 134092725) is 5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate?
The canonical SMILES for 5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate is CC(=O)C(C(C)=O)C1=C([O-])CC(c2ccc(Cl)cc2)CC1=O.
What is the InChIKey of 5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate?
The InChIKey is XIKPRNIAGRVUOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17ClO4/c1-9(19)16(10(2)20)17-14(21)7-12(8-15(17)22)11-3-5-13(18)6-4-11/h3-6,12,16,21H,7-8H2,1-2H3/p-1.
What are the key properties of 5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate?
5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate has a molecular weight of 319.76 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(2,4-dioxopentan-3-yl)-3-oxocyclohexen-1-olate is sourced from PubChem (CID 134092725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).