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

C35H24ClN3O4 — CID 126303406

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126303406) has the molecular formula C35H24ClN3O4 and a molecular weight of 586.05 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126303406
• Molecular Formula: C35H24ClN3O4
• Molecular Weight: 586.05 g/mol
• Exact Mass: 585.15
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C35H24ClN3O4/c1-41-31-15-7-10-23(33(31)42-21-24-11-6-9-22-8-2-3-12-27(22)24)20-37-39-34(38-29-14-5-4-13-28(29)35(39)40)32-19-25-18-26(36)16-17-30(25)43-32/h2-20H,21H2,1H3
• InChIKey: SUVOMFLWGJTZNA-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 78.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.05
LogP ≤ 5	8.09
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-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126303406) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is COc1cccc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)c1OCc1cccc2ccccc12.

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

The InChIKey is SUVOMFLWGJTZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24ClN3O4/c1-41-31-15-7-10-23(33(31)42-21-24-11-6-9-22-8-2-3-12-27(22)24)20-37-39-34(38-29-14-5-4-13-28(29)35(39)40)32-19-25-18-26(36)16-17-30(25)43-32/h2-20H,21H2,1H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 586.05 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126303406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).