ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenoxy]propanoate

C32H34N4O9 — CID 126407988

About ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenoxy]propanoate

ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenoxy]propanoate (PubChem CID 126407988) has the molecular formula C32H34N4O9 and a molecular weight of 618.64 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenoxy]propanoate
• PubChem CID: 126407988
• Molecular Formula: C32H34N4O9
• Molecular Weight: 618.64 g/mol
• Exact Mass: 618.23
• IUPAC Name: ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1c(OCC)cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C32H34N4O9/c1-6-41-29-17-23(16-27(36(39)40)30(29)44-22(5)32(38)42-7-2)18-33-34-31(37)28-15-14-26(45-28)19-43-25-12-10-24(11-13-25)35-20(3)8-9-21(35)4/h8-18,22H,6-7,19H2,1-5H3,(H,34,37)/b33-18+/t22-/m1/s1
• InChIKey: NGZVXBFVGWOKST-HQMQAWNESA-N
• XLogP: 5.67
• TPSA: 156.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.64
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenoxy]propanoate (CID 126407988) is ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(OCC)cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc1[N+](=O)[O-].

What is the InChIKey of ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenoxy]propanoate?

The InChIKey is NGZVXBFVGWOKST-HQMQAWNESA-N. The full InChI is InChI=1S/C32H34N4O9/c1-6-41-29-17-23(16-27(36(39)40)30(29)44-22(5)32(38)42-7-2)18-33-34-31(37)28-15-14-26(45-28)19-43-25-12-10-24(11-13-25)35-20(3)8-9-21(35)4/h8-18,22H,6-7,19H2,1-5H3,(H,34,37)/b33-18+/t22-/m1/s1.

What are the key properties of ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenoxy]propanoate?

ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenoxy]propanoate has a molecular weight of 618.64 g/mol, XLogP of 5.67, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126407988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).