3-O-ethyl 5-O-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C30H28N2O8 — CID 25190329

About 3-O-ethyl 5-O-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 25190329) has the molecular formula C30H28N2O8 and a molecular weight of 544.56 g/mol. Its IUPAC name is 3-O-ethyl 5-O-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 25190329
• Molecular Formula: C30H28N2O8
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.18
• IUPAC Name: 3-O-ethyl 5-O-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC(=O)c2ccc3cc(OC)ccc3c2)[C@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C30H28N2O8/c1-5-39-29(34)26-17(2)31-18(3)27(28(26)22-7-6-8-23(14-22)32(36)37)30(35)40-16-25(33)21-10-9-20-15-24(38-4)12-11-19(20)13-21/h6-15,28,31H,5,16H2,1-4H3/t28-/m0/s1
• InChIKey: HFTVTGUUQUQJOU-NDEPHWFRSA-N
• XLogP: 4.98
• TPSA: 134.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
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 3-O-ethyl 5-O-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 25190329) is 3-O-ethyl 5-O-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 5-O-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-ethyl 5-O-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC(=O)c2ccc3cc(OC)ccc3c2)[C@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-ethyl 5-O-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is HFTVTGUUQUQJOU-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H28N2O8/c1-5-39-29(34)26-17(2)31-18(3)27(28(26)22-7-6-8-23(14-22)32(36)37)30(35)40-16-25(33)21-10-9-20-15-24(38-4)12-11-19(20)13-21/h6-15,28,31H,5,16H2,1-4H3/t28-/m0/s1.

What are the key properties of 3-O-ethyl 5-O-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-ethyl 5-O-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 544.56 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 25190329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).