5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C29H27F2N3O4 — CID 54061131

About 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54061131) has the molecular formula C29H27F2N3O4 and a molecular weight of 519.55 g/mol. Its IUPAC name is 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54061131
• Molecular Formula: C29H27F2N3O4
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.20
• IUPAC Name: 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1C(C)=NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1cccc(F)c1F
• InChI: InChI=1S/C29H27F2N3O4/c1-18-24(28(35)37-3)26(22-7-4-8-23(30)27(22)31)25(19(2)33-18)29(36)38-15-5-6-20-9-11-21(12-10-20)16-34-14-13-32-17-34/h4-14,17,24,26H,15-16H2,1-3H3
• InChIKey: LZTRZWJWPRWQBV-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54061131) is 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1cccc(F)c1F.

What is the InChIKey of 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is LZTRZWJWPRWQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O4/c1-18-24(28(35)37-3)26(22-7-4-8-23(30)27(22)31)25(19(2)33-18)29(36)38-15-5-6-20-9-11-21(12-10-20)16-34-14-13-32-17-34/h4-14,17,24,26H,15-16H2,1-3H3.

What are the key properties of 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 519.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54061131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).