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

C32H26Cl3N3O4 — CID 126410532

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

N-[(E)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126410532) has the molecular formula C32H26Cl3N3O4 and a molecular weight of 622.94 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]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]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126410532
• Molecular Formula: C32H26Cl3N3O4
• Molecular Weight: 622.94 g/mol
• Exact Mass: 621.10
• IUPAC Name: N-[(E)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)c(Cl)c3)o2)cc1
• InChI: InChI=1S/C32H26Cl3N3O4/c1-20-3-4-21(2)38(20)24-7-9-25(10-8-24)40-19-26-11-14-31(42-26)32(39)37-36-17-22-6-13-30(29(35)15-22)41-18-23-5-12-27(33)28(34)16-23/h3-17H,18-19H2,1-2H3,(H,37,39)/b36-17+
• InChIKey: WATBHLPXTUOXGW-KULFSUQXSA-N
• XLogP: 8.57
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.94
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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]phenyl]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]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126410532) is N-[(E)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]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]phenyl]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]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(OCc4ccc(Cl)c(Cl)c4)c(Cl)c3)o2)cc1.

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

The InChIKey is WATBHLPXTUOXGW-KULFSUQXSA-N. The full InChI is InChI=1S/C32H26Cl3N3O4/c1-20-3-4-21(2)38(20)24-7-9-25(10-8-24)40-19-26-11-14-31(42-26)32(39)37-36-17-22-6-13-30(29(35)15-22)41-18-23-5-12-27(33)28(34)16-23/h3-17H,18-19H2,1-2H3,(H,37,39)/b36-17+.

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

N-[(E)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 622.94 g/mol, XLogP of 8.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126410532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).