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

C32H21ClN4O8 — CID 126294111

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

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126294111) has the molecular formula C32H21ClN4O8 and a molecular weight of 624.99 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126294111
• Molecular Formula: C32H21ClN4O8
• Molecular Weight: 624.99 g/mol
• Exact Mass: 624.10
• IUPAC Name: 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)cc([N+](=O)[O-])c3OCc3ccc4c(c3)OCO4)cc12
• InChI: InChI=1S/C32H21ClN4O8/c1-41-25-7-4-8-26-22(25)14-29(45-26)31-35-23-6-3-2-5-21(23)32(38)36(31)34-15-19-12-20(33)13-24(37(39)40)30(19)42-16-18-9-10-27-28(11-18)44-17-43-27/h2-15H,16-17H2,1H3
• InChIKey: BCWIUMDQVFTFGU-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 140.45 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.99
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126294111) is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)cc([N+](=O)[O-])c3OCc3ccc4c(c3)OCO4)cc12.

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

The InChIKey is BCWIUMDQVFTFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClN4O8/c1-41-25-7-4-8-26-22(25)14-29(45-26)31-35-23-6-3-2-5-21(23)32(38)36(31)34-15-19-12-20(33)13-24(37(39)40)30(19)42-16-18-9-10-27-28(11-18)44-17-43-27/h2-15H,16-17H2,1H3.

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

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 624.99 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126294111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).