3-O-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C28H25N3O4 — CID 139843494

About 3-O-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 139843494) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 3-O-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 139843494
• Molecular Formula: C28H25N3O4
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.18
• IUPAC Name: 3-O-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCC=Cc2ccccc2)C(c2ccc(C#N)cc2)C(C(=O)OCCC#N)=C(C)N1
• InChI: InChI=1S/C28H25N3O4/c1-19-24(27(32)34-16-6-10-21-8-4-3-5-9-21)26(23-13-11-22(18-30)12-14-23)25(20(2)31-19)28(33)35-17-7-15-29/h3-6,8-14,26,31H,7,16-17H2,1-2H3
• InChIKey: XQSMYLFLUJWQGW-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 112.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	4.51
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-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 139843494) is 3-O-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCC=Cc2ccccc2)C(c2ccc(C#N)cc2)C(C(=O)OCCC#N)=C(C)N1.

What is the InChIKey of 3-O-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is XQSMYLFLUJWQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-19-24(27(32)34-16-6-10-21-8-4-3-5-9-21)26(23-13-11-22(18-30)12-14-23)25(20(2)31-19)28(33)35-17-7-15-29/h3-6,8-14,26,31H,7,16-17H2,1-2H3.

What are the key properties of 3-O-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 467.53 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(2-cyanoethyl) 5-O-(3-phenylprop-2-enyl) 4-(4-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 139843494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).