ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]propanoate

C32H35N3O7 — CID 126410146

About ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]propanoate

ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]propanoate (PubChem CID 126410146) has the molecular formula C32H35N3O7 and a molecular weight of 573.65 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]propanoate
• PubChem CID: 126410146
• Molecular Formula: C32H35N3O7
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.25
• IUPAC Name: ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]propanoate
• SMILES: CCOC(=O)[C@H](C)Oc1ccc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1OCC
• InChI: InChI=1S/C32H35N3O7/c1-6-38-30-18-24(10-16-28(30)41-23(5)32(37)39-7-2)19-33-34-31(36)29-17-15-27(42-29)20-40-26-13-11-25(12-14-26)35-21(3)8-9-22(35)4/h8-19,23H,6-7,20H2,1-5H3,(H,34,36)/b33-19+/t23-/m0/s1
• InChIKey: UWGPDKFVJZJBIY-LZNCRMCUSA-N
• XLogP: 5.76
• TPSA: 113.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	5.76
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]propanoate (CID 126410146) is ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]propanoate.

What is the SMILES notation for ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]propanoate?

The canonical SMILES for ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]propanoate is CCOC(=O)[C@H](C)Oc1ccc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1OCC.

What is the InChIKey of ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]propanoate?

The InChIKey is UWGPDKFVJZJBIY-LZNCRMCUSA-N. The full InChI is InChI=1S/C32H35N3O7/c1-6-38-30-18-24(10-16-28(30)41-23(5)32(37)39-7-2)19-33-34-31(36)29-17-15-27(42-29)20-40-26-13-11-25(12-14-26)35-21(3)8-9-22(35)4/h8-19,23H,6-7,20H2,1-5H3,(H,34,36)/b33-19+/t23-/m0/s1.

What are the key properties of ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]propanoate?

ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]propanoate has a molecular weight of 573.65 g/mol, XLogP of 5.76, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]propanoate is sourced from PubChem (CID 126410146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).