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

C29H27F2N3O4 — CID 19100027

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

5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19100027) has the molecular formula C29H27F2N3O4 and a molecular weight of 519.55 g/mol. Its IUPAC name is 5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 19100027
• Molecular Formula: C29H27F2N3O4
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.20
• IUPAC Name: 5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccc(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/h4-14,17,26,33H,15-16H2,1-3H3/b6-5+
• InChIKey: SUUHMNCXRHIUJA-AATRIKPKSA-N
• XLogP: 4.87
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 19100027) is 5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccc(Cn3ccnc3)cc2)C1c1cccc(F)c1F.

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

The InChIKey is SUUHMNCXRHIUJA-AATRIKPKSA-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/h4-14,17,26,33H,15-16H2,1-3H3/b6-5+.

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

5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 519.55 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enyl] 3-O-methyl 4-(2,3-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19100027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).