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

C33H29FN4O5 — CID 126408364

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide (PubChem CID 126408364) has the molecular formula C33H29FN4O5 and a molecular weight of 580.62 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[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-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide
• PubChem CID: 126408364
• Molecular Formula: C33H29FN4O5
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.21
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc(OCC(=O)Nc4ccccc4F)c3)o2)cc1
• InChI: InChI=1S/C33H29FN4O5/c1-22-10-11-23(2)38(22)25-12-14-26(15-13-25)41-20-28-16-17-31(43-28)33(40)37-35-19-24-6-5-7-27(18-24)42-21-32(39)36-30-9-4-3-8-29(30)34/h3-19H,20-21H2,1-2H3,(H,36,39)(H,37,40)/b35-19+
• InChIKey: OKLSHGUJZOKZNB-XZYGTATASA-N
• XLogP: 6.19
• TPSA: 107.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[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-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide (CID 126408364) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[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-[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-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cccc(OCC(=O)Nc4ccccc4F)c3)o2)cc1.

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

The InChIKey is OKLSHGUJZOKZNB-XZYGTATASA-N. The full InChI is InChI=1S/C33H29FN4O5/c1-22-10-11-23(2)38(22)25-12-14-26(15-13-25)41-20-28-16-17-31(43-28)33(40)37-35-19-24-6-5-7-27(18-24)42-21-32(39)36-30-9-4-3-8-29(30)34/h3-19H,20-21H2,1-2H3,(H,36,39)(H,37,40)/b35-19+.

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide has a molecular weight of 580.62 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126408364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).