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

C35H23ClN4O6 — CID 126294606

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126294606) has the molecular formula C35H23ClN4O6 and a molecular weight of 631.04 g/mol. Its IUPAC name is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126294606
• Molecular Formula: C35H23ClN4O6
• Molecular Weight: 631.04 g/mol
• Exact Mass: 630.13
• IUPAC Name: 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc2ccccc12
• InChI: InChI=1S/C35H23ClN4O6/c1-44-31-16-21(15-29(40(42)43)33(31)45-20-23-9-6-8-22-7-2-3-10-26(22)23)19-37-39-34(38-28-12-5-4-11-27(28)35(39)41)32-18-24-17-25(36)13-14-30(24)46-32/h2-19H,20H2,1H3
• InChIKey: HLXALAAIMYXYKE-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 121.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.04
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126294606) is 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one is COc1cc(C=Nn2c(-c3cc4cc(Cl)ccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc2ccccc12.

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

The InChIKey is HLXALAAIMYXYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23ClN4O6/c1-44-31-16-21(15-29(40(42)43)33(31)45-20-23-9-6-8-22-7-2-3-10-26(22)23)19-37-39-34(38-28-12-5-4-11-27(28)35(39)41)32-18-24-17-25(36)13-14-30(24)46-32/h2-19H,20H2,1H3.

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

2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 631.04 g/mol, XLogP of 7.99, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzofuran-2-yl)-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126294606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).