3-O-[3-[4-(1-amino-6-hydroxyhexoxy)phenyl]propyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

C31H36F3N3O8 — CID 70056621

About 3-O-[3-[4-(1-amino-6-hydroxyhexoxy)phenyl]propyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-[3-[4-(1-amino-6-hydroxyhexoxy)phenyl]propyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70056621) has the molecular formula C31H36F3N3O8 and a molecular weight of 635.64 g/mol. Its IUPAC name is 3-O-[3-[4-(1-amino-6-hydroxyhexoxy)phenyl]propyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[3-[4-(1-amino-6-hydroxyhexoxy)phenyl]propyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70056621
• Molecular Formula: C31H36F3N3O8
• Molecular Weight: 635.64 g/mol
• Exact Mass: 635.25
• IUPAC Name: 3-O-[3-[4-(1-amino-6-hydroxyhexoxy)phenyl]propyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCc2ccc(OC(N)CCCCCO)cc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H36F3N3O8/c1-19-25(30(40)44-17-7-8-20-12-14-23(15-13-20)45-24(35)11-4-3-5-16-38)26(21-9-6-10-22(18-21)37(41)42)27(29(39)43-2)28(36-19)31(32,33)34/h6,9-10,12-15,18,24,26,36,38H,3-5,7-8,11,16-17,35H2,1-2H3
• InChIKey: YRTAJZBYTWOZNG-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 163.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.64
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[3-[4-(1-amino-6-hydroxyhexoxy)phenyl]propyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-[3-[4-(1-amino-6-hydroxyhexoxy)phenyl]propyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70056621) is 3-O-[3-[4-(1-amino-6-hydroxyhexoxy)phenyl]propyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-[3-[4-(1-amino-6-hydroxyhexoxy)phenyl]propyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-[3-[4-(1-amino-6-hydroxyhexoxy)phenyl]propyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCc2ccc(OC(N)CCCCCO)cc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-[3-[4-(1-amino-6-hydroxyhexoxy)phenyl]propyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is YRTAJZBYTWOZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O8/c1-19-25(30(40)44-17-7-8-20-12-14-23(15-13-20)45-24(35)11-4-3-5-16-38)26(21-9-6-10-22(18-21)37(41)42)27(29(39)43-2)28(36-19)31(32,33)34/h6,9-10,12-15,18,24,26,36,38H,3-5,7-8,11,16-17,35H2,1-2H3.

What are the key properties of 3-O-[3-[4-(1-amino-6-hydroxyhexoxy)phenyl]propyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-[3-[4-(1-amino-6-hydroxyhexoxy)phenyl]propyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 635.64 g/mol, XLogP of 4.94, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[3-[4-(1-amino-6-hydroxyhexoxy)phenyl]propyl] 5-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70056621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).