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

C30H30N4O8 — CID 126405403

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

ethyl (2R)-2-[2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-4-nitrophenoxy]propanoate (PubChem CID 126405403) has the molecular formula C30H30N4O8 and a molecular weight of 574.59 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-4-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-4-nitrophenoxy]propanoate
• PubChem CID: 126405403
• Molecular Formula: C30H30N4O8
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.21
• IUPAC Name: ethyl (2R)-2-[2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-4-nitrophenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1ccc(COc2ccc(-n3c(C)ccc3C)cc2)o1
• InChI: InChI=1S/C30H30N4O8/c1-5-39-30(36)21(4)41-27-14-10-24(34(37)38)16-22(27)17-31-32-29(35)28-15-13-26(42-28)18-40-25-11-8-23(9-12-25)33-19(2)6-7-20(33)3/h6-17,21H,5,18H2,1-4H3,(H,32,35)/b31-17+/t21-/m1/s1
• InChIKey: FTLBVHIRZTYSPG-MYNWXPLZSA-N
• XLogP: 5.27
• TPSA: 147.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
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 ethyl (2R)-2-[2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-4-nitrophenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-4-nitrophenoxy]propanoate (CID 126405403) is ethyl (2R)-2-[2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-4-nitrophenoxy]propanoate.

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

The canonical SMILES for ethyl (2R)-2-[2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-4-nitrophenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1ccc(COc2ccc(-n3c(C)ccc3C)cc2)o1.

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

The InChIKey is FTLBVHIRZTYSPG-MYNWXPLZSA-N. The full InChI is InChI=1S/C30H30N4O8/c1-5-39-30(36)21(4)41-27-14-10-24(34(37)38)16-22(27)17-31-32-29(35)28-15-13-26(42-28)18-40-25-11-8-23(9-12-25)33-19(2)6-7-20(33)3/h6-17,21H,5,18H2,1-4H3,(H,32,35)/b31-17+/t21-/m1/s1.

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

ethyl (2R)-2-[2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-4-nitrophenoxy]propanoate has a molecular weight of 574.59 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-4-nitrophenoxy]propanoate is sourced from PubChem (CID 126405403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).