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

C32H25Br2Cl2N3O4 — CID 126405374

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

N-[(E)-[3,5-dichloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126405374) has the molecular formula C32H25Br2Cl2N3O4 and a molecular weight of 746.28 g/mol. Its IUPAC name is N-[(E)-[3,5-dichloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dichloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126405374
• Molecular Formula: C32H25Br2Cl2N3O4
• Molecular Weight: 746.28 g/mol
• Exact Mass: 742.96
• IUPAC Name: N-[(E)-[3,5-dichloro-4-[(2,4-dibromophenyl)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/c3cc(Cl)c(OCc4ccc(Br)cc4Br)c(Cl)c3)o2)cc1
• InChI: InChI=1S/C32H25Br2Cl2N3O4/c1-19-3-4-20(2)39(19)24-7-9-25(10-8-24)41-18-26-11-12-30(43-26)32(40)38-37-16-21-13-28(35)31(29(36)14-21)42-17-22-5-6-23(33)15-27(22)34/h3-16H,17-18H2,1-2H3,(H,38,40)/b37-16+
• InChIKey: FRTMGLTUUCLKRJ-YLYVUXRMSA-N
• XLogP: 9.44
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.28
LogP ≤ 5	9.44
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)-[3,5-dichloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[3,5-dichloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126405374) is N-[(E)-[3,5-dichloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[3,5-dichloro-4-[(2,4-dibromophenyl)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/c3cc(Cl)c(OCc4ccc(Br)cc4Br)c(Cl)c3)o2)cc1.

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

The InChIKey is FRTMGLTUUCLKRJ-YLYVUXRMSA-N. The full InChI is InChI=1S/C32H25Br2Cl2N3O4/c1-19-3-4-20(2)39(19)24-7-9-25(10-8-24)41-18-26-11-12-30(43-26)32(40)38-37-16-21-13-28(35)31(29(36)14-21)42-17-22-5-6-23(33)15-27(22)34/h3-16H,17-18H2,1-2H3,(H,38,40)/b37-16+.

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

N-[(E)-[3,5-dichloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 746.28 g/mol, XLogP of 9.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dichloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126405374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).