methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C23H32N2O10 — CID 168562929

About methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562929) has the molecular formula C23H32N2O10 and a molecular weight of 496.51 g/mol. Its IUPAC name is methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
• PubChem CID: 168562929
• Molecular Formula: C23H32N2O10
• Molecular Weight: 496.51 g/mol
• Exact Mass: 496.21
• IUPAC Name: methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1NC1=C(C(=O)OC)CN(CCO)C1=O
• InChI: InChI=1S/C23H32N2O10/c1-5-33-23(29)15-12-18(34-10-8-30-2)19(35-11-9-31-3)13-17(15)24-20-16(22(28)32-4)14-25(6-7-26)21(20)27/h12-13,24,26H,5-11,14H2,1-4H3
• InChIKey: GGEJSNLVTCZUJQ-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 142.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.51
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The IUPAC name of methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562929) is methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1NC1=C(C(=O)OC)CN(CCO)C1=O.

What is the InChIKey of methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

The InChIKey is GGEJSNLVTCZUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O10/c1-5-33-23(29)15-12-18(34-10-8-30-2)19(35-11-9-31-3)13-17(15)24-20-16(22(28)32-4)14-25(6-7-26)21(20)27/h12-13,24,26H,5-11,14H2,1-4H3.

What are the key properties of methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?

methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 496.51 g/mol, XLogP of 0.59, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).