methyl 2-[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]acetate

C30H32N4O6 — CID 126404419

About methyl 2-[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126404419) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is methyl 2-[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]acetate
• PubChem CID: 126404419
• Molecular Formula: C30H32N4O6
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.23
• IUPAC Name: methyl 2-[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]acetate
• SMILES: COC(=O)COc1cc(N(C)C)ccc1/C=N/NC(=O)c1ccc(COc2ccc(-n3c(C)ccc3C)cc2)o1
• InChI: InChI=1S/C30H32N4O6/c1-20-6-7-21(2)34(20)23-10-12-25(13-11-23)38-18-26-14-15-27(40-26)30(36)32-31-17-22-8-9-24(33(3)4)16-28(22)39-19-29(35)37-5/h6-17H,18-19H2,1-5H3,(H,32,36)/b31-17+
• InChIKey: ABEDRMRNOHMQIM-KBVAKVRCSA-N
• XLogP: 4.65
• TPSA: 107.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	4.65
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 methyl 2-[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]acetate (CID 126404419) is methyl 2-[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1cc(N(C)C)ccc1/C=N/NC(=O)c1ccc(COc2ccc(-n3c(C)ccc3C)cc2)o1.

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

The InChIKey is ABEDRMRNOHMQIM-KBVAKVRCSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-20-6-7-21(2)34(20)23-10-12-25(13-11-23)38-18-26-14-15-27(40-26)30(36)32-31-17-22-8-9-24(33(3)4)16-28(22)39-19-29(35)37-5/h6-17H,18-19H2,1-5H3,(H,32,36)/b31-17+.

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

methyl 2-[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 544.61 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126404419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).