5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one

C25H23ClN2O3 — CID 58252843

IUPAC5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one
SMILESC=C1CCC(n2c(C)nc3cccc(CCC(=O)c4ccc(Cl)cc4)c3c2=O)C(=O)C1
InChIInChI=1S/C25H23ClN2O3/c1-15-6-12-21(23(30)14-15)28-16(2)27-20-5-3-4-18(24(20)25(28)31)9-13-22(29)17-7-10-19(26)11-8-17/h3-5,7-8,10-11,21H,1,6,9,12-14H2,2H3
InChIKeyQQWVFEODEMJVLG-UHFFFAOYSA-N
MW434.92 g/mol
LogP5.02
Rot. Bonds5

About 5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one

5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one (PubChem CID 58252843) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one
PubChem CID58252843
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Name5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one
SMILESC=C1CCC(n2c(C)nc3cccc(CCC(=O)c4ccc(Cl)cc4)c3c2=O)C(=O)C1
InChIInChI=1S/C25H23ClN2O3/c1-15-6-12-21(23(30)14-15)28-16(2)27-20-5-3-4-18(24(20)25(28)31)9-13-22(29)17-7-10-19(26)11-8-17/h3-5,7-8,10-11,21H,1,6,9,12-14H2,2H3
InChIKeyQQWVFEODEMJVLG-UHFFFAOYSA-N
XLogP5.02
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one with MolForge

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Related Compounds

4-[2-methyl-5-[3-(4-methylsulfanylphenyl)-3-oxopropyl]-4-oxoquinazolin-3-yl]cyclohexane-1,3-dione
CID 159878493
tert-butyl N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]carbamate
CID 58252856
2-(4-chlorophenyl)-N-[[3-(2,4-dioxocyclohexyl)-2-methyl-4-oxoquinazolin-5-yl]methyl]acetamide
CID 148731223
5-[3-(3,4-dichlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-(3-oxo-3-phenylpropyl)quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]quinazolin-4-one;N-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxoquinazolin-5-yl]methyl]-3-(trifluoromethyl)benzamide
CID 160568514
4-chloro-N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]benzamide
CID 24963674
2-butyl-5-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one
CID 159346483
3-chloro-N-[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]benzamide;5-[4-(4-chlorophenyl)-3-oxobutyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one;5-[4-(3,4-dichlorophenyl)-3-oxobutyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one;5-[4-(4-fluorophenyl)-3-oxobutyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-[4-(4-methylphenyl)-3-oxobutyl]quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-(3-oxo-4-phenylbutyl)quinazolin-4-one;2-methyl-3-(4-methylidene-2-oxocyclohexyl)-5-(3-oxo-3-pyridin-2-ylpropyl)quinazolin-4-one;N-[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]-2-phenylmethoxyacetamide
CID 160923082
3-(5-hydroxy-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 146598490
2-(dimethylamino)-N-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxoquinazolin-5-yl]methyl]acetamide;3,3-dimethyl-N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]butanamide;methane;N-[[2-methyl-3-(4-methylidene-2-oxocyclohexyl)-4-oxoquinazolin-5-yl]methyl]heptanamide;N-[[2-methyl-3-(6-methylidene-2-oxopiperidin-3-yl)-4-oxoquinazolin-5-yl]methyl]cyclopropanecarboxamide
CID 161308394
1-(3-chloro-4-methylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]urea
CID 24963670
[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl pyridine-2-carboxylate
CID 142699709
3-(2-chlorophenyl)-1-(4-chlorophenyl)propan-1-one
CID 86152302

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one?
The IUPAC name of 5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one (CID 58252843) is 5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one.
What is the SMILES notation for 5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one?
The canonical SMILES for 5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one is C=C1CCC(n2c(C)nc3cccc(CCC(=O)c4ccc(Cl)cc4)c3c2=O)C(=O)C1.
What is the InChIKey of 5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one?
The InChIKey is QQWVFEODEMJVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-15-6-12-21(23(30)14-15)28-16(2)27-20-5-3-4-18(24(20)25(28)31)9-13-22(29)17-7-10-19(26)11-8-17/h3-5,7-8,10-11,21H,1,6,9,12-14H2,2H3.
What are the key properties of 5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one?
5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one has a molecular weight of 434.92 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)-3-oxopropyl]-2-methyl-3-(4-methylidene-2-oxocyclohexyl)quinazolin-4-one is sourced from PubChem (CID 58252843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).