3-O-ethyl 5-O-[(3-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

C32H29NO4 — CID 10648805

About 3-O-ethyl 5-O-[(3-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-[(3-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10648805) has the molecular formula C32H29NO4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-O-ethyl 5-O-[(3-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-[(3-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 10648805
• Molecular Formula: C32H29NO4
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.21
• IUPAC Name: 3-O-ethyl 5-O-[(3-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2cccc(C)c2)C1C#Cc1ccccc1
• InChI: InChI=1S/C32H29NO4/c1-4-36-31(34)28-23(3)33-30(26-16-9-6-10-17-26)29(27(28)19-18-24-13-7-5-8-14-24)32(35)37-21-25-15-11-12-22(2)20-25/h5-17,20,27,33H,4,21H2,1-3H3
• InChIKey: GACVPEUJAYZBSR-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-[(3-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-[(3-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10648805) is 3-O-ethyl 5-O-[(3-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 5-O-[(3-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-ethyl 5-O-[(3-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2cccc(C)c2)C1C#Cc1ccccc1.

What is the InChIKey of 3-O-ethyl 5-O-[(3-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is GACVPEUJAYZBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO4/c1-4-36-31(34)28-23(3)33-30(26-16-9-6-10-17-26)29(27(28)19-18-24-13-7-5-8-14-24)32(35)37-21-25-15-11-12-22(2)20-25/h5-17,20,27,33H,4,21H2,1-3H3.

What are the key properties of 3-O-ethyl 5-O-[(3-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-ethyl 5-O-[(3-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 491.59 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-[(3-methylphenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10648805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).