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

C32H27Cl2N3O4 — CID 126407303

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

N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126407303) has the molecular formula C32H27Cl2N3O4 and a molecular weight of 588.49 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126407303
• Molecular Formula: C32H27Cl2N3O4
• Molecular Weight: 588.49 g/mol
• Exact Mass: 587.14
• IUPAC Name: N-[(E)-[3-chloro-4-[(4-chlorophenyl)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)cc4)c(Cl)c3)o2)cc1
• InChI: InChI=1S/C32H27Cl2N3O4/c1-21-3-4-22(2)37(21)26-10-12-27(13-11-26)39-20-28-14-16-31(41-28)32(38)36-35-18-24-7-15-30(29(34)17-24)40-19-23-5-8-25(33)9-6-23/h3-18H,19-20H2,1-2H3,(H,36,38)/b35-18+
• InChIKey: LDJGRSAJDWCKSW-MWBNBJEGSA-N
• XLogP: 7.92
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.49
LogP ≤ 5	7.92
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-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126407303) is N-[(E)-[3-chloro-4-[(4-chlorophenyl)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-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The canonical SMILES for N-[(E)-[3-chloro-4-[(4-chlorophenyl)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)cc4)c(Cl)c3)o2)cc1.

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

The InChIKey is LDJGRSAJDWCKSW-MWBNBJEGSA-N. The full InChI is InChI=1S/C32H27Cl2N3O4/c1-21-3-4-22(2)37(21)26-10-12-27(13-11-26)39-20-28-14-16-31(41-28)32(38)36-35-18-24-7-15-30(29(34)17-24)40-19-23-5-8-25(33)9-6-23/h3-18H,19-20H2,1-2H3,(H,36,38)/b35-18+.

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

N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 588.49 g/mol, XLogP of 7.92, 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-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126407303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).