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

C29H28N4O6 — CID 126410089

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

N-[(E)-[4-(cyanomethoxy)-3,5-dimethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126410089) has the molecular formula C29H28N4O6 and a molecular weight of 528.57 g/mol. Its IUPAC name is N-[(E)-[4-(cyanomethoxy)-3,5-dimethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-(cyanomethoxy)-3,5-dimethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126410089
• Molecular Formula: C29H28N4O6
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.20
• IUPAC Name: N-[(E)-[4-(cyanomethoxy)-3,5-dimethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(OC)c1OCC#N
• InChI: InChI=1S/C29H28N4O6/c1-19-5-6-20(2)33(19)22-7-9-23(10-8-22)38-18-24-11-12-25(39-24)29(34)32-31-17-21-15-26(35-3)28(37-14-13-30)27(16-21)36-4/h5-12,15-17H,14,18H2,1-4H3,(H,32,34)/b31-17+
• InChIKey: UKGGBAOOMREUHK-KBVAKVRCSA-N
• XLogP: 4.95
• TPSA: 120.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	4.95
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(E)-[4-(cyanomethoxy)-3,5-dimethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126410089) is N-[(E)-[4-(cyanomethoxy)-3,5-dimethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[4-(cyanomethoxy)-3,5-dimethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is COc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(OC)c1OCC#N.

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

The InChIKey is UKGGBAOOMREUHK-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H28N4O6/c1-19-5-6-20(2)33(19)22-7-9-23(10-8-22)38-18-24-11-12-25(39-24)29(34)32-31-17-21-15-26(35-3)28(37-14-13-30)27(16-21)36-4/h5-12,15-17H,14,18H2,1-4H3,(H,32,34)/b31-17+.

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

N-[(E)-[4-(cyanomethoxy)-3,5-dimethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 528.57 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-(cyanomethoxy)-3,5-dimethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126410089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).