5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide

C33H29IN4O7 — CID 126408821

About 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide (PubChem CID 126408821) has the molecular formula C33H29IN4O7 and a molecular weight of 720.52 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide
• PubChem CID: 126408821
• Molecular Formula: C33H29IN4O7
• Molecular Weight: 720.52 g/mol
• Exact Mass: 720.11
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C33H29IN4O7/c1-21-4-5-22(2)37(21)25-10-12-27(13-11-25)43-20-28-14-15-30(45-28)33(39)36-35-18-24-16-29(34)32(31(17-24)42-3)44-19-23-6-8-26(9-7-23)38(40)41/h4-18H,19-20H2,1-3H3,(H,36,39)/b35-18+
• InChIKey: PYWGTCTZLDRHNH-MWBNBJEGSA-N
• XLogP: 7.13
• TPSA: 130.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.52
LogP ≤ 5	7.13
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide (CID 126408821) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide.

What is the SMILES notation for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide?

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide is COc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide?

The InChIKey is PYWGTCTZLDRHNH-MWBNBJEGSA-N. The full InChI is InChI=1S/C33H29IN4O7/c1-21-4-5-22(2)37(21)25-10-12-27(13-11-25)43-20-28-14-15-30(45-28)33(39)36-35-18-24-16-29(34)32(31(17-24)42-3)44-19-23-6-8-26(9-7-23)38(40)41/h4-18H,19-20H2,1-3H3,(H,36,39)/b35-18+.

What are the key properties of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide?

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide has a molecular weight of 720.52 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126408821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).