N-[(E)-(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C32H27BrN4O6 — CID 126411605

About N-[(E)-(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126411605) has the molecular formula C32H27BrN4O6 and a molecular weight of 643.49 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126411605
• Molecular Formula: C32H27BrN4O6
• Molecular Weight: 643.49 g/mol
• Exact Mass: 642.11
• IUPAC Name: N-[(E)-(3-bromo-5-nitro-4-phenylmethoxyphenyl)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(Br)c(OCc4ccccc4)c([N+](=O)[O-])c3)o2)cc1
• InChI: InChI=1S/C32H27BrN4O6/c1-21-8-9-22(2)36(21)25-10-12-26(13-11-25)41-20-27-14-15-30(43-27)32(38)35-34-18-24-16-28(33)31(29(17-24)37(39)40)42-19-23-6-4-3-5-7-23/h3-18H,19-20H2,1-2H3,(H,35,38)/b34-18+
• InChIKey: ZBBBANBLQLQMRJ-FABQOPTDSA-N
• XLogP: 7.28
• TPSA: 121.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.49
LogP ≤ 5	7.28
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-bromo-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126411605) is N-[(E)-(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-(3-bromo-5-nitro-4-phenylmethoxyphenyl)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(Br)c(OCc4ccccc4)c([N+](=O)[O-])c3)o2)cc1.

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

The InChIKey is ZBBBANBLQLQMRJ-FABQOPTDSA-N. The full InChI is InChI=1S/C32H27BrN4O6/c1-21-8-9-22(2)36(21)25-10-12-26(13-11-25)41-20-27-14-15-30(43-27)32(38)35-34-18-24-16-28(33)31(29(17-24)37(39)40)42-19-23-6-4-3-5-7-23/h3-18H,19-20H2,1-2H3,(H,35,38)/b34-18+.

What are the key properties of N-[(E)-(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

N-[(E)-(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 643.49 g/mol, XLogP of 7.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126411605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).