ethyl (2R)-2-[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]propanoate

C32H33Br2N3O7 — CID 126405151

About ethyl (2R)-2-[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]propanoate

ethyl (2R)-2-[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]propanoate (PubChem CID 126405151) has the molecular formula C32H33Br2N3O7 and a molecular weight of 731.44 g/mol. Its IUPAC name is ethyl (2R)-2-[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]propanoate
• PubChem CID: 126405151
• Molecular Formula: C32H33Br2N3O7
• Molecular Weight: 731.44 g/mol
• Exact Mass: 729.07
• IUPAC Name: ethyl (2R)-2-[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1c(OCC)cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c(Br)c1Br
• InChI: InChI=1S/C32H33Br2N3O7/c1-6-40-27-16-22(28(33)29(34)30(27)43-21(5)32(39)41-7-2)17-35-36-31(38)26-15-14-25(44-26)18-42-24-12-10-23(11-13-24)37-19(3)8-9-20(37)4/h8-17,21H,6-7,18H2,1-5H3,(H,36,38)/b35-17+/t21-/m1/s1
• InChIKey: DTPGIOPBHWQRPF-WDTKGKAJSA-N
• XLogP: 7.28
• TPSA: 113.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.44
LogP ≤ 5	7.28
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 (2R)-2-[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]propanoate (CID 126405151) is ethyl (2R)-2-[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]propanoate.

What is the SMILES notation for ethyl (2R)-2-[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]propanoate?

The canonical SMILES for ethyl (2R)-2-[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(OCC)cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c(Br)c1Br.

What is the InChIKey of ethyl (2R)-2-[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]propanoate?

The InChIKey is DTPGIOPBHWQRPF-WDTKGKAJSA-N. The full InChI is InChI=1S/C32H33Br2N3O7/c1-6-40-27-16-22(28(33)29(34)30(27)43-21(5)32(39)41-7-2)17-35-36-31(38)26-15-14-25(44-26)18-42-24-12-10-23(11-13-24)37-19(3)8-9-20(37)4/h8-17,21H,6-7,18H2,1-5H3,(H,36,38)/b35-17+/t21-/m1/s1.

What are the key properties of ethyl (2R)-2-[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]propanoate?

ethyl (2R)-2-[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]propanoate has a molecular weight of 731.44 g/mol, XLogP of 7.28, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]propanoate is sourced from PubChem (CID 126405151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).