(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile

C21H10Cl3N3O2 — CID 135782554

About (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile

(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 135782554) has the molecular formula C21H10Cl3N3O2 and a molecular weight of 442.69 g/mol. Its IUPAC name is (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
• PubChem CID: 135782554
• Molecular Formula: C21H10Cl3N3O2
• Molecular Weight: 442.69 g/mol
• Exact Mass: 440.98
• IUPAC Name: (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)c1nc2ccc(Cl)cc2c(=O)[nH]1
• InChI: InChI=1S/C21H10Cl3N3O2/c22-12-1-4-17(24)15(8-12)19-6-3-14(29-19)7-11(10-25)20-26-18-5-2-13(23)9-16(18)21(28)27-20/h1-9H,(H,26,27,28)/b11-7+
• InChIKey: IJEBJSZTZJOHGJ-YRNVUSSQSA-N
• XLogP: 6.21
• TPSA: 82.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.69
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile (CID 135782554) is (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)c1nc2ccc(Cl)cc2c(=O)[nH]1.

What is the InChIKey of (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile?

The InChIKey is IJEBJSZTZJOHGJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H10Cl3N3O2/c22-12-1-4-17(24)15(8-12)19-6-3-14(29-19)7-11(10-25)20-26-18-5-2-13(23)9-16(18)21(28)27-20/h1-9H,(H,26,27,28)/b11-7+.

What are the key properties of (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile?

(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 442.69 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 135782554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).