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

C35H23ClN4O6 — CID 126301482

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

3-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126301482) has the molecular formula C35H23ClN4O6 and a molecular weight of 631.04 g/mol. Its IUPAC name is 3-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126301482
• Molecular Formula: C35H23ClN4O6
• Molecular Weight: 631.04 g/mol
• Exact Mass: 630.13
• IUPAC Name: 3-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)cc([N+](=O)[O-])c3OCc3cccc4ccccc34)cc12
• InChI: InChI=1S/C35H23ClN4O6/c1-44-30-14-7-15-31-27(30)18-32(46-31)34-38-28-13-5-4-12-26(28)35(41)39(34)37-19-23-16-24(36)17-29(40(42)43)33(23)45-20-22-10-6-9-21-8-2-3-11-25(21)22/h2-19H,20H2,1H3
• InChIKey: DRTIGLHMLGXVSD-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 3-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126301482) is 3-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)cc([N+](=O)[O-])c3OCc3cccc4ccccc34)cc12.

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

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

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

3-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)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 3-[[5-chloro-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126301482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).