3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate

C37H59NO6 — CID 10218782

About 3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate

3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate (PubChem CID 10218782) has the molecular formula C37H59NO6 and a molecular weight of 613.88 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate
• PubChem CID: 10218782
• Molecular Formula: C37H59NO6
• Molecular Weight: 613.88 g/mol
• Exact Mass: 613.43
• IUPAC Name: 3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate
• SMILES: CCCCCCCCCCCCCCCc1cccc(OCC)c1C1C(CCOC)=C(C)NC(C(=O)OC)=C1C(=O)OCC
• InChI: InChI=1S/C37H59NO6/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-23-29-24-22-25-31(43-8-2)32(29)33-30(26-27-41-5)28(4)38-35(37(40)42-6)34(33)36(39)44-9-3/h22,24-25,33,38H,7-21,23,26-27H2,1-6H3
• InChIKey: IIAIUKTWPQIYQY-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.88
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate?

The IUPAC name of 3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate (CID 10218782) is 3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate?

The canonical SMILES for 3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate is CCCCCCCCCCCCCCCc1cccc(OCC)c1C1C(CCOC)=C(C)NC(C(=O)OC)=C1C(=O)OCC.

What is the InChIKey of 3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate?

The InChIKey is IIAIUKTWPQIYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59NO6/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-23-29-24-22-25-31(43-8-2)32(29)33-30(26-27-41-5)28(4)38-35(37(40)42-6)34(33)36(39)44-9-3/h22,24-25,33,38H,7-21,23,26-27H2,1-6H3.

What are the key properties of 3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate?

3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate has a molecular weight of 613.88 g/mol, XLogP of 8.71, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 2-O-methyl 4-(2-ethoxy-6-pentadecylphenyl)-5-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-2,3-dicarboxylate is sourced from PubChem (CID 10218782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).