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

C21H11Cl2N3O2 — CID 135782248

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

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135782248) has the molecular formula C21H11Cl2N3O2 and a molecular weight of 408.24 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
• PubChem CID: 135782248
• Molecular Formula: C21H11Cl2N3O2
• Molecular Weight: 408.24 g/mol
• Exact Mass: 407.02
• IUPAC Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(-c2cc(Cl)cc(Cl)c2)o1)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H11Cl2N3O2/c22-14-7-12(8-15(23)10-14)19-6-5-16(28-19)9-13(11-24)20-25-18-4-2-1-3-17(18)21(27)26-20/h1-10H,(H,25,26,27)/b13-9+
• InChIKey: GMJUAPFSQHCIBJ-UKTHLTGXSA-N
• XLogP: 5.55
• TPSA: 82.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.24
LogP ≤ 5	5.55
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)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135782248) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(-c2cc(Cl)cc(Cl)c2)o1)c1nc2ccccc2c(=O)[nH]1.

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

The InChIKey is GMJUAPFSQHCIBJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H11Cl2N3O2/c22-14-7-12(8-15(23)10-14)19-6-5-16(28-19)9-13(11-24)20-25-18-4-2-1-3-17(18)21(27)26-20/h1-10H,(H,25,26,27)/b13-9+.

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

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 408.24 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135782248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).