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

C34H31FN4O7 — CID 126408326

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]furan-2-carboxamide (PubChem CID 126408326) has the molecular formula C34H31FN4O7 and a molecular weight of 626.64 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]furan-2-carboxamide
• PubChem CID: 126408326
• Molecular Formula: C34H31FN4O7
• Molecular Weight: 626.64 g/mol
• Exact Mass: 626.22
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]furan-2-carboxamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc([N+](=O)[O-])c1OCc1ccccc1F
• InChI: InChI=1S/C34H31FN4O7/c1-4-43-32-18-24(17-30(39(41)42)33(32)45-20-25-7-5-6-8-29(25)35)19-36-37-34(40)31-16-15-28(46-31)21-44-27-13-11-26(12-14-27)38-22(2)9-10-23(38)3/h5-19H,4,20-21H2,1-3H3,(H,37,40)/b36-19+
• InChIKey: OIRACFLBFNWAMZ-ODNPBWNPSA-N
• XLogP: 7.06
• TPSA: 130.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.64
LogP ≤ 5	7.06
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)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]furan-2-carboxamide (CID 126408326) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]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-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]furan-2-carboxamide?

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]furan-2-carboxamide is CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc([N+](=O)[O-])c1OCc1ccccc1F.

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

The InChIKey is OIRACFLBFNWAMZ-ODNPBWNPSA-N. The full InChI is InChI=1S/C34H31FN4O7/c1-4-43-32-18-24(17-30(39(41)42)33(32)45-20-25-7-5-6-8-29(25)35)19-36-37-34(40)31-16-15-28(46-31)21-44-27-13-11-26(12-14-27)38-22(2)9-10-23(38)3/h5-19H,4,20-21H2,1-3H3,(H,37,40)/b36-19+.

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]furan-2-carboxamide has a molecular weight of 626.64 g/mol, XLogP of 7.06, 13 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)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126408326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).