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

C36H35N5O8 — CID 126406915

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]-5-nitrophenyl]methylideneamino]furan-2-carboxamide (PubChem CID 126406915) has the molecular formula C36H35N5O8 and a molecular weight of 665.70 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]-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-(4-methylanilino)-2-oxoethoxy]-5-nitrophenyl]methylideneamino]furan-2-carboxamide
• PubChem CID: 126406915
• Molecular Formula: C36H35N5O8
• Molecular Weight: 665.70 g/mol
• Exact Mass: 665.25
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]-5-nitrophenyl]methylideneamino]furan-2-carboxamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C36H35N5O8/c1-5-46-33-19-26(18-31(41(44)45)35(33)48-22-34(42)38-27-10-6-23(2)7-11-27)20-37-39-36(43)32-17-16-30(49-32)21-47-29-14-12-28(13-15-29)40-24(3)8-9-25(40)4/h6-20H,5,21-22H2,1-4H3,(H,38,42)(H,39,43)/b37-20+
• InChIKey: KCMUGDHWHSZQPJ-HASSKWOGSA-N
• XLogP: 6.66
• TPSA: 159.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.70
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(4-methylanilino)-2-oxoethoxy]-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-(4-methylanilino)-2-oxoethoxy]-5-nitrophenyl]methylideneamino]furan-2-carboxamide (CID 126406915) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]-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-(4-methylanilino)-2-oxoethoxy]-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-(4-methylanilino)-2-oxoethoxy]-5-nitrophenyl]methylideneamino]furan-2-carboxamide is CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is KCMUGDHWHSZQPJ-HASSKWOGSA-N. The full InChI is InChI=1S/C36H35N5O8/c1-5-46-33-19-26(18-31(41(44)45)35(33)48-22-34(42)38-27-10-6-23(2)7-11-27)20-37-39-36(43)32-17-16-30(49-32)21-47-29-14-12-28(13-15-29)40-24(3)8-9-25(40)4/h6-20H,5,21-22H2,1-4H3,(H,38,42)(H,39,43)/b37-20+.

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]-5-nitrophenyl]methylideneamino]furan-2-carboxamide has a molecular weight of 665.70 g/mol, XLogP of 6.66, 14 rotatable bonds, 2 hydrogen bond donors, and 10 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-(4-methylanilino)-2-oxoethoxy]-5-nitrophenyl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126406915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).