3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-(2-ethyl-3,5-difluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C22H25F2NO6 — CID 162497993

About 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-(2-ethyl-3,5-difluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-(2-ethyl-3,5-difluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 162497993) has the molecular formula C22H25F2NO6 and a molecular weight of 437.44 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-(2-ethyl-3,5-difluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-(2-ethyl-3,5-difluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 162497993
• Molecular Formula: C22H25F2NO6
• Molecular Weight: 437.44 g/mol
• Exact Mass: 437.16
• IUPAC Name: 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-(2-ethyl-3,5-difluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COC(C)=O)NC(C)=C(C(=O)OC)C1c1cc(F)cc(F)c1CC
• InChI: InChI=1S/C22H25F2NO6/c1-6-14-15(8-13(23)9-16(14)24)19-18(21(27)29-5)11(3)25-17(10-31-12(4)26)20(19)22(28)30-7-2/h8-9,19,25H,6-7,10H2,1-5H3
• InChIKey: JXLFHLSJIVPAMH-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.44
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-(2-ethyl-3,5-difluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 162497993) is 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-(2-ethyl-3,5-difluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-(2-ethyl-3,5-difluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COC(C)=O)NC(C)=C(C(=O)OC)C1c1cc(F)cc(F)c1CC.

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

The InChIKey is JXLFHLSJIVPAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO6/c1-6-14-15(8-13(23)9-16(14)24)19-18(21(27)29-5)11(3)25-17(10-31-12(4)26)20(19)22(28)30-7-2/h8-9,19,25H,6-7,10H2,1-5H3.

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

3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-(2-ethyl-3,5-difluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 437.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-(2-ethyl-3,5-difluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 162497993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).