2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one

C36H26ClN3O4 — CID 126300308

About 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126300308) has the molecular formula C36H26ClN3O4 and a molecular weight of 600.07 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126300308
• Molecular Formula: C36H26ClN3O4
• Molecular Weight: 600.07 g/mol
• Exact Mass: 599.16
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C36H26ClN3O4/c1-2-42-32-19-23(18-29(37)34(32)43-22-26-13-9-12-24-10-3-5-14-27(24)26)21-38-40-35(33-20-25-11-4-8-17-31(25)44-33)39-30-16-7-6-15-28(30)36(40)41/h3-21H,2,22H2,1H3
• InChIKey: NWTNRMRXQJGDLB-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.07
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126300308) is 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(Cl)c1OCc1cccc2ccccc12.

What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is NWTNRMRXQJGDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26ClN3O4/c1-2-42-32-19-23(18-29(37)34(32)43-22-26-13-9-12-24-10-3-5-14-27(24)26)21-38-40-35(33-20-25-11-4-8-17-31(25)44-33)39-30-16-7-6-15-28(30)36(40)41/h3-21H,2,22H2,1H3.

What are the key properties of 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 600.07 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126300308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).