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

C32H27N5O8 — CID 126410122

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide (PubChem CID 126410122) has the molecular formula C32H27N5O8 and a molecular weight of 609.60 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide
• PubChem CID: 126410122
• Molecular Formula: C32H27N5O8
• Molecular Weight: 609.60 g/mol
• Exact Mass: 609.19
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3OCc3ccc([N+](=O)[O-])cc3)o2)cc1
• InChI: InChI=1S/C32H27N5O8/c1-21-6-7-22(2)35(21)25-12-14-27(15-13-25)43-20-28-16-17-30(45-28)32(38)34-33-18-24-4-3-5-29(37(41)42)31(24)44-19-23-8-10-26(11-9-23)36(39)40/h3-18H,19-20H2,1-2H3,(H,34,38)/b33-18+
• InChIKey: UQNUKZNVXFPVSU-DPNNOFEESA-N
• XLogP: 6.43
• TPSA: 164.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.60
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide (CID 126410122) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide.

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

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3OCc3ccc([N+](=O)[O-])cc3)o2)cc1.

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

The InChIKey is UQNUKZNVXFPVSU-DPNNOFEESA-N. The full InChI is InChI=1S/C32H27N5O8/c1-21-6-7-22(2)35(21)25-12-14-27(15-13-25)43-20-28-16-17-30(45-28)32(38)34-33-18-24-4-3-5-29(37(41)42)31(24)44-19-23-8-10-26(11-9-23)36(39)40/h3-18H,19-20H2,1-2H3,(H,34,38)/b33-18+.

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide has a molecular weight of 609.60 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-nitro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126410122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).