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

C38H37FN4O6 — CID 126404966

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]furan-2-carboxamide (PubChem CID 126404966) has the molecular formula C38H37FN4O6 and a molecular weight of 664.73 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]furan-2-carboxamide
• PubChem CID: 126404966
• Molecular Formula: C38H37FN4O6
• Molecular Weight: 664.73 g/mol
• Exact Mass: 664.27
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]furan-2-carboxamide
• SMILES: C=CCc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(OCC)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C38H37FN4O6/c1-5-7-28-20-27(21-35(46-6-2)37(28)48-24-36(44)41-30-12-10-29(39)11-13-30)22-40-42-38(45)34-19-18-33(49-34)23-47-32-16-14-31(15-17-32)43-25(3)8-9-26(43)4/h5,8-22H,1,6-7,23-24H2,2-4H3,(H,41,44)(H,42,45)/b40-22+
• InChIKey: DAEJRBQGZBJRJY-KEGTUQKMSA-N
• XLogP: 7.31
• TPSA: 116.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.73
LogP ≤ 5	7.31
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': 'isolated_alkene', '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-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]furan-2-carboxamide (CID 126404966) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]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-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]furan-2-carboxamide?

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]furan-2-carboxamide is C=CCc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(OCC)c1OCC(=O)Nc1ccc(F)cc1.

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

The InChIKey is DAEJRBQGZBJRJY-KEGTUQKMSA-N. The full InChI is InChI=1S/C38H37FN4O6/c1-5-7-28-20-27(21-35(46-6-2)37(28)48-24-36(44)41-30-12-10-29(39)11-13-30)22-40-42-38(45)34-19-18-33(49-34)23-47-32-16-14-31(15-17-32)43-25(3)8-9-26(43)4/h5,8-22H,1,6-7,23-24H2,2-4H3,(H,41,44)(H,42,45)/b40-22+.

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]furan-2-carboxamide has a molecular weight of 664.73 g/mol, XLogP of 7.31, 15 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-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126404966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).