5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide

C26H22IN3O7 — CID 126193933

About 5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide

5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126193933) has the molecular formula C26H22IN3O7 and a molecular weight of 615.38 g/mol. Its IUPAC name is 5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 126193933
• Molecular Formula: C26H22IN3O7
• Molecular Weight: 615.38 g/mol
• Exact Mass: 615.05
• IUPAC Name: 5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: CCOc1ccc2oc(C(=O)N/N=C/c3cc(I)c(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)cc2c1
• InChI: InChI=1S/C26H22IN3O7/c1-3-35-20-8-9-22-18(12-20)13-24(37-22)26(31)29-28-14-17-10-21(27)25(23(11-17)34-2)36-15-16-4-6-19(7-5-16)30(32)33/h4-14H,3,15H2,1-2H3,(H,29,31)/b28-14+
• InChIKey: TWDNSFICAGGXFD-CCVNUDIWSA-N
• XLogP: 5.70
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.38
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126193933) is 5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N/N=C/c3cc(I)c(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)cc2c1.

What is the InChIKey of 5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The InChIKey is TWDNSFICAGGXFD-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H22IN3O7/c1-3-35-20-8-9-22-18(12-20)13-24(37-22)26(31)29-28-14-17-10-21(27)25(23(11-17)34-2)36-15-16-4-6-19(7-5-16)30(32)33/h4-14H,3,15H2,1-2H3,(H,29,31)/b28-14+.

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

5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 615.38 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126193933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).