3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one

C22H12Cl2IN3O3 — CID 6238098

About 3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one

3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one (PubChem CID 6238098) has the molecular formula C22H12Cl2IN3O3 and a molecular weight of 564.17 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
• PubChem CID: 6238098
• Molecular Formula: C22H12Cl2IN3O3
• Molecular Weight: 564.17 g/mol
• Exact Mass: 562.93
• IUPAC Name: 3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one
• SMILES: O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H12Cl2IN3O3/c23-14-4-9-20(18(24)11-14)27-21(10-3-13-1-6-16(7-2-13)28(30)31)26-19-8-5-15(25)12-17(19)22(27)29/h1-12H/b10-3+
• InChIKey: FXKSHPPPZXGTLA-XCVCLJGOSA-N
• XLogP: 6.38
• TPSA: 78.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.17
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one?

The IUPAC name of 3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one (CID 6238098) is 3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one.

What is the SMILES notation for 3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one?

The canonical SMILES for 3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one is O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1-c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one?

The InChIKey is FXKSHPPPZXGTLA-XCVCLJGOSA-N. The full InChI is InChI=1S/C22H12Cl2IN3O3/c23-14-4-9-20(18(24)11-14)27-21(10-3-13-1-6-16(7-2-13)28(30)31)26-19-8-5-15(25)12-17(19)22(27)29/h1-12H/b10-3+.

What are the key properties of 3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one?

3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one has a molecular weight of 564.17 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-6-iodo-2-[(E)-2-(4-nitrophenyl)ethenyl]quinazolin-4-one is sourced from PubChem (CID 6238098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).