diethyl 1-[6-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]hexyl]-2,5-dimethylpyrrole-3,4-dicarboxylate

C30H44N2O8 — CID 3480061

About diethyl 1-[6-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]hexyl]-2,5-dimethylpyrrole-3,4-dicarboxylate

diethyl 1-[6-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]hexyl]-2,5-dimethylpyrrole-3,4-dicarboxylate (PubChem CID 3480061) has the molecular formula C30H44N2O8 and a molecular weight of 560.69 g/mol. Its IUPAC name is diethyl 1-[6-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]hexyl]-2,5-dimethylpyrrole-3,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 1-[6-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]hexyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
• PubChem CID: 3480061
• Molecular Formula: C30H44N2O8
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.31
• IUPAC Name: diethyl 1-[6-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]hexyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
• SMILES: CCOC(=O)c1c(C(=O)OCC)c(C)n(CCCCCCn2c(C)c(C(=O)OCC)c(C(=O)OCC)c2C)c1C
• InChI: InChI=1S/C30H44N2O8/c1-9-37-27(33)23-19(5)31(20(6)24(23)28(34)38-10-2)17-15-13-14-16-18-32-21(7)25(29(35)39-11-3)26(22(32)8)30(36)40-12-4/h9-18H2,1-8H3
• InChIKey: SSSFVNZAQRAFEX-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 115.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[6-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]hexyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?

The IUPAC name of diethyl 1-[6-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]hexyl]-2,5-dimethylpyrrole-3,4-dicarboxylate (CID 3480061) is diethyl 1-[6-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]hexyl]-2,5-dimethylpyrrole-3,4-dicarboxylate.

What is the SMILES notation for diethyl 1-[6-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]hexyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?

The canonical SMILES for diethyl 1-[6-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]hexyl]-2,5-dimethylpyrrole-3,4-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c(C)n(CCCCCCn2c(C)c(C(=O)OCC)c(C(=O)OCC)c2C)c1C.

What is the InChIKey of diethyl 1-[6-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]hexyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?

The InChIKey is SSSFVNZAQRAFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O8/c1-9-37-27(33)23-19(5)31(20(6)24(23)28(34)38-10-2)17-15-13-14-16-18-32-21(7)25(29(35)39-11-3)26(22(32)8)30(36)40-12-4/h9-18H2,1-8H3.

What are the key properties of diethyl 1-[6-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]hexyl]-2,5-dimethylpyrrole-3,4-dicarboxylate?

diethyl 1-[6-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]hexyl]-2,5-dimethylpyrrole-3,4-dicarboxylate has a molecular weight of 560.69 g/mol, XLogP of 5.49, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 1-[6-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]hexyl]-2,5-dimethylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 3480061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).