5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide

C35H33FN4O6 — CID 126408320

About 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide (PubChem CID 126408320) has the molecular formula C35H33FN4O6 and a molecular weight of 624.67 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide
• PubChem CID: 126408320
• Molecular Formula: C35H33FN4O6
• Molecular Weight: 624.67 g/mol
• Exact Mass: 624.24
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)ccc1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C35H33FN4O6/c1-4-43-33-19-25(11-17-31(33)45-22-34(41)38-30-8-6-5-7-29(30)36)20-37-39-35(42)32-18-16-28(46-32)21-44-27-14-12-26(13-15-27)40-23(2)9-10-24(40)3/h5-20H,4,21-22H2,1-3H3,(H,38,41)(H,39,42)/b37-20+
• InChIKey: OILQBXRWQREIMJ-HASSKWOGSA-N
• XLogP: 6.59
• TPSA: 116.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.67
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide (CID 126408320) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide.

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

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide is CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)ccc1OCC(=O)Nc1ccccc1F.

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

The InChIKey is OILQBXRWQREIMJ-HASSKWOGSA-N. The full InChI is InChI=1S/C35H33FN4O6/c1-4-43-33-19-25(11-17-31(33)45-22-34(41)38-30-8-6-5-7-29(30)36)20-37-39-35(42)32-18-16-28(46-32)21-44-27-14-12-26(13-15-27)40-23(2)9-10-24(40)3/h5-20H,4,21-22H2,1-3H3,(H,38,41)(H,39,42)/b37-20+.

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide has a molecular weight of 624.67 g/mol, XLogP of 6.59, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126408320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).