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

C30H24BrN5O6 — CID 126404921

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

N-[(E)-[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126404921) has the molecular formula C30H24BrN5O6 and a molecular weight of 630.46 g/mol. Its IUPAC name is N-[(E)-[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126404921
• Molecular Formula: C30H24BrN5O6
• Molecular Weight: 630.46 g/mol
• Exact Mass: 629.09
• IUPAC Name: N-[(E)-[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]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(Br)ccc3Oc3ccc([N+](=O)[O-])cn3)o2)cc1
• InChI: InChI=1S/C30H24BrN5O6/c1-19-3-4-20(2)35(19)23-6-9-25(10-7-23)40-18-26-11-13-28(41-26)30(37)34-33-16-21-15-22(31)5-12-27(21)42-29-14-8-24(17-32-29)36(38)39/h3-17H,18H2,1-2H3,(H,34,37)/b33-16+
• InChIKey: COSLBQXTJHCBSY-MHDJOFBISA-N
• XLogP: 6.89
• TPSA: 134.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.46
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126404921) is N-[(E)-[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]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(Br)ccc3Oc3ccc([N+](=O)[O-])cn3)o2)cc1.

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

The InChIKey is COSLBQXTJHCBSY-MHDJOFBISA-N. The full InChI is InChI=1S/C30H24BrN5O6/c1-19-3-4-20(2)35(19)23-6-9-25(10-7-23)40-18-26-11-13-28(41-26)30(37)34-33-16-21-15-22(31)5-12-27(21)42-29-14-8-24(17-32-29)36(38)39/h3-17H,18H2,1-2H3,(H,34,37)/b33-16+.

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

N-[(E)-[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 630.46 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126404921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).