3-O-ethyl 5-O-[7-[(5-propan-2-yl-1H-pyrazol-3-yl)oxy]octan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C31H42N4O7 — CID 70536325

About 3-O-ethyl 5-O-[7-[(5-propan-2-yl-1H-pyrazol-3-yl)oxy]octan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-[7-[(5-propan-2-yl-1H-pyrazol-3-yl)oxy]octan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70536325) has the molecular formula C31H42N4O7 and a molecular weight of 582.70 g/mol. Its IUPAC name is 3-O-ethyl 5-O-[7-[(5-propan-2-yl-1H-pyrazol-3-yl)oxy]octan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-[7-[(5-propan-2-yl-1H-pyrazol-3-yl)oxy]octan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70536325
• Molecular Formula: C31H42N4O7
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.31
• IUPAC Name: 3-O-ethyl 5-O-[7-[(5-propan-2-yl-1H-pyrazol-3-yl)oxy]octan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)CCCCC(C)Oc2cc(C(C)C)[nH]n2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H42N4O7/c1-8-40-30(36)27-21(6)32-22(7)28(29(27)23-14-11-15-24(16-23)35(38)39)31(37)42-20(5)13-10-9-12-19(4)41-26-17-25(18(2)3)33-34-26/h11,14-20,29,32H,8-10,12-13H2,1-7H3,(H,33,34)
• InChIKey: PCJNLWNQRPDTRP-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 145.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 3-O-ethyl 5-O-[7-[(5-propan-2-yl-1H-pyrazol-3-yl)oxy]octan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-[7-[(5-propan-2-yl-1H-pyrazol-3-yl)oxy]octan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70536325) is 3-O-ethyl 5-O-[7-[(5-propan-2-yl-1H-pyrazol-3-yl)oxy]octan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 5-O-[7-[(5-propan-2-yl-1H-pyrazol-3-yl)oxy]octan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-ethyl 5-O-[7-[(5-propan-2-yl-1H-pyrazol-3-yl)oxy]octan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)CCCCC(C)Oc2cc(C(C)C)[nH]n2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-ethyl 5-O-[7-[(5-propan-2-yl-1H-pyrazol-3-yl)oxy]octan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is PCJNLWNQRPDTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O7/c1-8-40-30(36)27-21(6)32-22(7)28(29(27)23-14-11-15-24(16-23)35(38)39)31(37)42-20(5)13-10-9-12-19(4)41-26-17-25(18(2)3)33-34-26/h11,14-20,29,32H,8-10,12-13H2,1-7H3,(H,33,34).

What are the key properties of 3-O-ethyl 5-O-[7-[(5-propan-2-yl-1H-pyrazol-3-yl)oxy]octan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-ethyl 5-O-[7-[(5-propan-2-yl-1H-pyrazol-3-yl)oxy]octan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 582.70 g/mol, XLogP of 6.20, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-[7-[(5-propan-2-yl-1H-pyrazol-3-yl)oxy]octan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70536325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).