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

C27H23N5O6 — CID 126406888

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

N-[(E)-[2-(cyanomethoxy)-3-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126406888) has the molecular formula C27H23N5O6 and a molecular weight of 513.51 g/mol. Its IUPAC name is N-[(E)-[2-(cyanomethoxy)-3-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[2-(cyanomethoxy)-3-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126406888
• Molecular Formula: C27H23N5O6
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.16
• IUPAC Name: N-[(E)-[2-(cyanomethoxy)-3-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3OCC#N)o2)cc1
• InChI: InChI=1S/C27H23N5O6/c1-18-6-7-19(2)31(18)21-8-10-22(11-9-21)37-17-23-12-13-25(38-23)27(33)30-29-16-20-4-3-5-24(32(34)35)26(20)36-15-14-28/h3-13,16H,15,17H2,1-2H3,(H,30,33)/b29-16+
• InChIKey: JZMCPUYUTROZOB-MUFRIFMGSA-N
• XLogP: 4.84
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	4.84
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)-[2-(cyanomethoxy)-3-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[2-(cyanomethoxy)-3-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126406888) is N-[(E)-[2-(cyanomethoxy)-3-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[2-(cyanomethoxy)-3-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3OCC#N)o2)cc1.

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

The InChIKey is JZMCPUYUTROZOB-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H23N5O6/c1-18-6-7-19(2)31(18)21-8-10-22(11-9-21)37-17-23-12-13-25(38-23)27(33)30-29-16-20-4-3-5-24(32(34)35)26(20)36-15-14-28/h3-13,16H,15,17H2,1-2H3,(H,30,33)/b29-16+.

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

N-[(E)-[2-(cyanomethoxy)-3-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 513.51 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-(cyanomethoxy)-3-nitrophenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126406888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).