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

C32H25Cl3N4O6 — CID 126409686

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

N-[(E)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126409686) has the molecular formula C32H25Cl3N4O6 and a molecular weight of 667.93 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126409686
• Molecular Formula: C32H25Cl3N4O6
• Molecular Weight: 667.93 g/mol
• Exact Mass: 666.08
• IUPAC Name: N-[(E)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(Cl)c(OCc4ccc(Cl)c(Cl)c4)c([N+](=O)[O-])c3)o2)cc1
• InChI: InChI=1S/C32H25Cl3N4O6/c1-19-3-4-20(2)38(19)23-6-8-24(9-7-23)43-18-25-10-12-30(45-25)32(40)37-36-16-22-14-28(35)31(29(15-22)39(41)42)44-17-21-5-11-26(33)27(34)13-21/h3-16H,17-18H2,1-2H3,(H,37,40)/b36-16+
• InChIKey: SHAXMWXSZBFMBL-ODQASSKESA-N
• XLogP: 8.48
• TPSA: 121.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.93
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 N-[(E)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126409686) is N-[(E)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(Cl)c(OCc4ccc(Cl)c(Cl)c4)c([N+](=O)[O-])c3)o2)cc1.

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

The InChIKey is SHAXMWXSZBFMBL-ODQASSKESA-N. The full InChI is InChI=1S/C32H25Cl3N4O6/c1-19-3-4-20(2)38(19)23-6-8-24(9-7-23)43-18-25-10-12-30(45-25)32(40)37-36-16-22-14-28(35)31(29(15-22)39(41)42)44-17-21-5-11-26(33)27(34)13-21/h3-16H,17-18H2,1-2H3,(H,37,40)/b36-16+.

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

N-[(E)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 667.93 g/mol, XLogP of 8.48, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126409686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).