N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C35H32IN3O7 — CID 126407143

About N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126407143) has the molecular formula C35H32IN3O7 and a molecular weight of 733.56 g/mol. Its IUPAC name is N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126407143
• Molecular Formula: C35H32IN3O7
• Molecular Weight: 733.56 g/mol
• Exact Mass: 733.13
• IUPAC Name: N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(I)c1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H32IN3O7/c1-4-41-33-17-25(15-29(36)34(33)43-19-24-7-13-30-32(16-24)45-21-44-30)18-37-38-35(40)31-14-12-28(46-31)20-42-27-10-8-26(9-11-27)39-22(2)5-6-23(39)3/h5-18H,4,19-21H2,1-3H3,(H,38,40)/b37-18+
• InChIKey: KJVZDWXKLFSGOF-RQRWGXNHSA-N
• XLogP: 7.34
• TPSA: 105.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.56
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126407143) is N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The canonical SMILES for N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(I)c1OCc1ccc2c(c1)OCO2.

What is the InChIKey of N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The InChIKey is KJVZDWXKLFSGOF-RQRWGXNHSA-N. The full InChI is InChI=1S/C35H32IN3O7/c1-4-41-33-17-25(15-29(36)34(33)43-19-24-7-13-30-32(16-24)45-21-44-30)18-37-38-35(40)31-14-12-28(46-31)20-42-27-10-8-26(9-11-27)39-22(2)5-6-23(39)3/h5-18H,4,19-21H2,1-3H3,(H,38,40)/b37-18+.

What are the key properties of N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 733.56 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126407143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).