2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate

C20H26N2O5 — CID 98392056

About 2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate

2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 98392056) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 98392056
• Molecular Formula: C20H26N2O5
• Molecular Weight: 374.44 g/mol
• Exact Mass: 374.18
• IUPAC Name: 2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
• SMILES: CCCC1=C(C)NC(C)=C(C(=O)OCCOC)[C@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C20H26N2O5/c1-5-7-17-13(2)21-14(3)18(20(23)27-11-10-26-4)19(17)15-8-6-9-16(12-15)22(24)25/h6,8-9,12,19,21H,5,7,10-11H2,1-4H3/t19-/m0/s1
• InChIKey: YCESXGUNGIQEMJ-IBGZPJMESA-N
• XLogP: 3.82
• TPSA: 90.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.44
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of 2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate (CID 98392056) is 2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for 2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for 2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate is CCCC1=C(C)NC(C)=C(C(=O)OCCOC)[C@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is YCESXGUNGIQEMJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26N2O5/c1-5-7-17-13(2)21-14(3)18(20(23)27-11-10-26-4)19(17)15-8-6-9-16(12-15)22(24)25/h6,8-9,12,19,21H,5,7,10-11H2,1-4H3/t19-/m0/s1.

What are the key properties of 2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate?

2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 98392056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).