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

C32H31N5O6 — CID 126411173

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide (PubChem CID 126411173) has the molecular formula C32H31N5O6 and a molecular weight of 581.63 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
• PubChem CID: 126411173
• Molecular Formula: C32H31N5O6
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.23
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide
• SMILES: COc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccc(COc4ccc(-n5c(C)ccc5C)cc4)o3)c2C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C32H31N5O6/c1-20-6-7-21(2)35(20)25-8-10-26(11-9-25)42-19-28-13-15-31(43-28)32(38)34-33-18-24-16-22(3)36(23(24)4)29-14-12-27(41-5)17-30(29)37(39)40/h6-18H,19H2,1-5H3,(H,34,38)/b33-18+
• InChIKey: CLYNVQROPCOEGI-DPNNOFEESA-N
• XLogP: 6.35
• TPSA: 126.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	6.35
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 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide (CID 126411173) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide.

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

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide is COc1ccc(-n2c(C)cc(/C=N/NC(=O)c3ccc(COc4ccc(-n5c(C)ccc5C)cc4)o3)c2C)c([N+](=O)[O-])c1.

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

The InChIKey is CLYNVQROPCOEGI-DPNNOFEESA-N. The full InChI is InChI=1S/C32H31N5O6/c1-20-6-7-21(2)35(20)25-8-10-26(11-9-25)42-19-28-13-15-31(43-28)32(38)34-33-18-24-16-22(3)36(23(24)4)29-14-12-27(41-5)17-30(29)37(39)40/h6-18H,19H2,1-5H3,(H,34,38)/b33-18+.

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide has a molecular weight of 581.63 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126411173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).