3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one

C24H19ClIN3O — CID 5091520

IUPAC3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one
SMILESCN(C)c1ccc(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClIN3O/c1-28(2)19-9-3-16(4-10-19)5-14-23-27-22-13-8-18(26)15-21(22)24(30)29(23)20-11-6-17(25)7-12-20/h3-15H,1-2H3
InChIKeyNAIUQTVBZJBWIH-UHFFFAOYSA-N
MW527.79 g/mol
LogP5.88
Rot. Bonds4

About 3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one

3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one (PubChem CID 5091520) has the molecular formula C24H19ClIN3O and a molecular weight of 527.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one
PubChem CID5091520
Molecular FormulaC24H19ClIN3O
Molecular Weight527.79 g/mol
Exact Mass527.03
IUPAC Name3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one
SMILESCN(C)c1ccc(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClIN3O/c1-28(2)19-9-3-16(4-10-19)5-14-23-27-22-13-8-18(26)15-21(22)24(30)29(23)20-11-6-17(25)7-12-20/h3-15H,1-2H3
InChIKeyNAIUQTVBZJBWIH-UHFFFAOYSA-N
XLogP5.88
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.79
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 135514065
2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
CID 3369686
3-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-one
CID 4872603
2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one
CID 4551242
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
CID 135422617
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 6238654
6-iodo-2-[2-(4-methylphenyl)ethenyl]-3-(4-nitrophenyl)quinazolin-4-one
CID 3392791
4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 46901723
3-(4-chlorophenyl)-2-[2-(1-ethylindol-2-yl)ethenyl]-6-iodoquinazolin-4-one
CID 4917714
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 3713569
6-iodo-3-(3-methylphenyl)-2-[2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 3837973
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 6184102

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one (CID 5091520) is 3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one is CN(C)c1ccc(C=Cc2nc3ccc(I)cc3c(=O)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one?
The InChIKey is NAIUQTVBZJBWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClIN3O/c1-28(2)19-9-3-16(4-10-19)5-14-23-27-22-13-8-18(26)15-21(22)24(30)29(23)20-11-6-17(25)7-12-20/h3-15H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one?
3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one has a molecular weight of 527.79 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one is sourced from PubChem (CID 5091520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).