3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C28H19N3O4 — CID 137068181

About 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 137068181) has the molecular formula C28H19N3O4 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 137068181
• Molecular Formula: C28H19N3O4
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.14
• IUPAC Name: 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3c(O)ccc4ccccc34)cc12
• InChI: InChI=1S/C28H19N3O4/c1-34-24-11-6-12-25-20(24)15-26(35-25)27-30-22-10-5-4-9-19(22)28(33)31(27)29-16-21-18-8-3-2-7-17(18)13-14-23(21)32/h2-16,32H,1H3
• InChIKey: SLUYIDVRQRPXCS-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 89.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 137068181) is 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3c(O)ccc4ccccc34)cc12.

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

The InChIKey is SLUYIDVRQRPXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O4/c1-34-24-11-6-12-25-20(24)15-26(35-25)27-30-22-10-5-4-9-19(22)28(33)31(27)29-16-21-18-8-3-2-7-17(18)13-14-23(21)32/h2-16,32H,1H3.

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

3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 461.48 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 137068181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).