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

C33H29BrN4O6 — CID 126404935

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

N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126404935) has the molecular formula C33H29BrN4O6 and a molecular weight of 657.52 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126404935
• Molecular Formula: C33H29BrN4O6
• Molecular Weight: 657.52 g/mol
• Exact Mass: 656.13
• IUPAC Name: N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: Cc1ccc(COc2c(Br)cc(/C=N/NC(=O)c3ccc(COc4ccc(-n5c(C)ccc5C)cc4)o3)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C33H29BrN4O6/c1-21-4-8-24(9-5-21)19-43-32-29(34)16-25(17-30(32)38(40)41)18-35-36-33(39)31-15-14-28(44-31)20-42-27-12-10-26(11-13-27)37-22(2)6-7-23(37)3/h4-18H,19-20H2,1-3H3,(H,36,39)/b35-18+
• InChIKey: CSBTXGVQGISIIR-MWBNBJEGSA-N
• XLogP: 7.59
• TPSA: 121.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.52
LogP ≤ 5	7.59
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-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126404935) is N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(COc2c(Br)cc(/C=N/NC(=O)c3ccc(COc4ccc(-n5c(C)ccc5C)cc4)o3)cc2[N+](=O)[O-])cc1.

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

The InChIKey is CSBTXGVQGISIIR-MWBNBJEGSA-N. The full InChI is InChI=1S/C33H29BrN4O6/c1-21-4-8-24(9-5-21)19-43-32-29(34)16-25(17-30(32)38(40)41)18-35-36-33(39)31-15-14-28(44-31)20-42-27-12-10-26(11-13-27)37-22(2)6-7-23(37)3/h4-18H,19-20H2,1-3H3,(H,36,39)/b35-18+.

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

N-[(E)-[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 657.52 g/mol, XLogP of 7.59, 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-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126404935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).