3-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C33H25IN4O7 — CID 126306712

About 3-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126306712) has the molecular formula C33H25IN4O7 and a molecular weight of 716.49 g/mol. Its IUPAC name is 3-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126306712
• Molecular Formula: C33H25IN4O7
• Molecular Weight: 716.49 g/mol
• Exact Mass: 716.08
• IUPAC Name: 3-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C33H25IN4O7/c1-3-43-29-16-21(15-25(34)31(29)44-19-20-8-6-9-22(14-20)38(40)41)18-35-37-32(36-26-11-5-4-10-23(26)33(37)39)30-17-24-27(42-2)12-7-13-28(24)45-30/h4-18H,3,19H2,1-2H3
• InChIKey: ZSVMKKXMGIGOPZ-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 131.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.49
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126306712) is 3-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

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

The canonical SMILES for 3-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is ZSVMKKXMGIGOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25IN4O7/c1-3-43-29-16-21(15-25(34)31(29)44-19-20-8-6-9-22(14-20)38(40)41)18-35-37-32(36-26-11-5-4-10-23(26)33(37)39)30-17-24-27(42-2)12-7-13-28(24)45-30/h4-18H,3,19H2,1-2H3.

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

3-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 716.49 g/mol, XLogP of 7.19, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126306712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).