diethyl 2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C27H28N2O8 — CID 67918858

About diethyl 2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67918858) has the molecular formula C27H28N2O8 and a molecular weight of 508.53 g/mol. Its IUPAC name is diethyl 2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 67918858
• Molecular Formula: C27H28N2O8
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.18
• IUPAC Name: diethyl 2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(C=Cc2ccc(O)c(OC)c2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H28N2O8/c1-5-36-26(31)23-16(3)28-20(12-10-17-11-13-21(30)22(14-17)35-4)25(27(32)37-6-2)24(23)18-8-7-9-19(15-18)29(33)34/h7-15,24,28,30H,5-6H2,1-4H3
• InChIKey: HULBESZZVFDYHE-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 137.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of diethyl 2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 67918858) is diethyl 2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for diethyl 2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for diethyl 2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C=Cc2ccc(O)c(OC)c2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of diethyl 2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is HULBESZZVFDYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O8/c1-5-36-26(31)23-16(3)28-20(12-10-17-11-13-21(30)22(14-17)35-4)25(27(32)37-6-2)24(23)18-8-7-9-19(15-18)29(33)34/h7-15,24,28,30H,5-6H2,1-4H3.

What are the key properties of diethyl 2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

diethyl 2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 508.53 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67918858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).