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

C32H25Br2I2N3O4 — CID 126405183

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

N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126405183) has the molecular formula C32H25Br2I2N3O4 and a molecular weight of 929.18 g/mol. Its IUPAC name is N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126405183
• Molecular Formula: C32H25Br2I2N3O4
• Molecular Weight: 929.18 g/mol
• Exact Mass: 926.83
• IUPAC Name: N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]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(I)c(OCc4ccc(Br)cc4Br)c(I)c3)o2)cc1
• InChI: InChI=1S/C32H25Br2I2N3O4/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: DVUGWMSBJZXCAU-YLYVUXRMSA-N
• XLogP: 9.34
• 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	929.18
LogP ≤ 5	9.34
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126405183) is N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]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(I)c(OCc4ccc(Br)cc4Br)c(I)c3)o2)cc1.

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

The InChIKey is DVUGWMSBJZXCAU-YLYVUXRMSA-N. The full InChI is InChI=1S/C32H25Br2I2N3O4/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)-[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 929.18 g/mol, XLogP of 9.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126405183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).