2-(1-benzofuran-2-yl)-3-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one

C30H19N3O3 — CID 126289733

About 2-(1-benzofuran-2-yl)-3-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one (PubChem CID 126289733) has the molecular formula C30H19N3O3 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
• PubChem CID: 126289733
• Molecular Formula: C30H19N3O3
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.14
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
• SMILES: C#CCOc1ccc2ccccc2c1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O
• InChI: InChI=1S/C30H19N3O3/c1-2-17-35-27-16-15-20-9-3-5-11-22(20)24(27)19-31-33-29(28-18-21-10-4-8-14-26(21)36-28)32-25-13-7-6-12-23(25)30(33)34/h1,3-16,18-19H,17H2
• InChIKey: QZSMRLAPDSFHFM-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 69.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one (CID 126289733) is 2-(1-benzofuran-2-yl)-3-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one is C#CCOc1ccc2ccccc2c1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O.

What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one?

The InChIKey is QZSMRLAPDSFHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N3O3/c1-2-17-35-27-16-15-20-9-3-5-11-22(20)24(27)19-31-33-29(28-18-21-10-4-8-14-26(21)36-28)32-25-13-7-6-12-23(25)30(33)34/h1,3-16,18-19H,17H2.

What are the key properties of 2-(1-benzofuran-2-yl)-3-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one?

2-(1-benzofuran-2-yl)-3-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one has a molecular weight of 469.50 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126289733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).