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

C30H29BrClN3O6 — CID 126411271

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

ethyl (2R)-2-[2-bromo-4-chloro-6-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate (PubChem CID 126411271) has the molecular formula C30H29BrClN3O6 and a molecular weight of 642.93 g/mol. Its IUPAC name is ethyl (2R)-2-[2-bromo-4-chloro-6-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[2-bromo-4-chloro-6-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate
• PubChem CID: 126411271
• Molecular Formula: C30H29BrClN3O6
• Molecular Weight: 642.93 g/mol
• Exact Mass: 641.09
• IUPAC Name: ethyl (2R)-2-[2-bromo-4-chloro-6-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1c(Br)cc(Cl)cc1/C=N/NC(=O)c1ccc(COc2ccc(-n3c(C)ccc3C)cc2)o1
• InChI: InChI=1S/C30H29BrClN3O6/c1-5-38-30(37)20(4)40-28-21(14-22(32)15-26(28)31)16-33-34-29(36)27-13-12-25(41-27)17-39-24-10-8-23(9-11-24)35-18(2)6-7-19(35)3/h6-16,20H,5,17H2,1-4H3,(H,34,36)/b33-16+/t20-/m1/s1
• InChIKey: DIYGVJHUHZFJQG-KNJOJERSSA-N
• XLogP: 6.78
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.93
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-bromo-4-chloro-6-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[2-bromo-4-chloro-6-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate (CID 126411271) is ethyl (2R)-2-[2-bromo-4-chloro-6-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate.

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

The canonical SMILES for ethyl (2R)-2-[2-bromo-4-chloro-6-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1c(Br)cc(Cl)cc1/C=N/NC(=O)c1ccc(COc2ccc(-n3c(C)ccc3C)cc2)o1.

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

The InChIKey is DIYGVJHUHZFJQG-KNJOJERSSA-N. The full InChI is InChI=1S/C30H29BrClN3O6/c1-5-38-30(37)20(4)40-28-21(14-22(32)15-26(28)31)16-33-34-29(36)27-13-12-25(41-27)17-39-24-10-8-23(9-11-24)35-18(2)6-7-19(35)3/h6-16,20H,5,17H2,1-4H3,(H,34,36)/b33-16+/t20-/m1/s1.

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

ethyl (2R)-2-[2-bromo-4-chloro-6-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate has a molecular weight of 642.93 g/mol, XLogP of 6.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[2-bromo-4-chloro-6-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]propanoate is sourced from PubChem (CID 126411271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).