3-O-ethyl 5-O-[12-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyloxy]dodecyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C42H52N4O8 — CID 139641282

About 3-O-ethyl 5-O-[12-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyloxy]dodecyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-[12-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyloxy]dodecyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 139641282) has the molecular formula C42H52N4O8 and a molecular weight of 740.90 g/mol. Its IUPAC name is 3-O-ethyl 5-O-[12-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyloxy]dodecyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-[12-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyloxy]dodecyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 139641282
• Molecular Formula: C42H52N4O8
• Molecular Weight: 740.90 g/mol
• Exact Mass: 740.38
• IUPAC Name: 3-O-ethyl 5-O-[12-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyloxy]dodecyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCCOC(=O)C=Cc2ccc(Cn3ccnc3)cc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C42H52N4O8/c1-4-52-41(48)38-31(2)44-32(3)39(40(38)35-16-15-17-36(28-35)46(50)51)42(49)54-27-14-12-10-8-6-5-7-9-11-13-26-53-37(47)23-22-33-18-20-34(21-19-33)29-45-25-24-43-30-45/h15-25,28,30,38,40H,4-14,26-27,29H2,1-3H3
• InChIKey: OEEAWCFQXCEAOV-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 152.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.90
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[12-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyloxy]dodecyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-[12-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyloxy]dodecyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 139641282) is 3-O-ethyl 5-O-[12-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyloxy]dodecyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 5-O-[12-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyloxy]dodecyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-ethyl 5-O-[12-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyloxy]dodecyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCCOC(=O)C=Cc2ccc(Cn3ccnc3)cc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-ethyl 5-O-[12-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyloxy]dodecyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is OEEAWCFQXCEAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N4O8/c1-4-52-41(48)38-31(2)44-32(3)39(40(38)35-16-15-17-36(28-35)46(50)51)42(49)54-27-14-12-10-8-6-5-7-9-11-13-26-53-37(47)23-22-33-18-20-34(21-19-33)29-45-25-24-43-30-45/h15-25,28,30,38,40H,4-14,26-27,29H2,1-3H3.

What are the key properties of 3-O-ethyl 5-O-[12-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyloxy]dodecyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

3-O-ethyl 5-O-[12-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyloxy]dodecyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 740.90 g/mol, XLogP of 8.55, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-[12-[3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoyloxy]dodecyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 139641282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).