5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-[2-[2-[4-(oxiran-2-ylmethoxy)phenoxy]ethoxy]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate

C31H36N2O11 — CID 88691925

About 5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-[2-[2-[4-(oxiran-2-ylmethoxy)phenoxy]ethoxy]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-[2-[2-[4-(oxiran-2-ylmethoxy)phenoxy]ethoxy]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88691925) has the molecular formula C31H36N2O11 and a molecular weight of 612.63 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-[2-[2-[4-(oxiran-2-ylmethoxy)phenoxy]ethoxy]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-[2-[2-[4-(oxiran-2-ylmethoxy)phenoxy]ethoxy]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 88691925
• Molecular Formula: C31H36N2O11
• Molecular Weight: 612.63 g/mol
• Exact Mass: 612.23
• IUPAC Name: 5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-[2-[2-[4-(oxiran-2-ylmethoxy)phenoxy]ethoxy]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCCOCCOc2ccc(OCC3CO3)cc2)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C31H36N2O11/c1-4-41-31(35)29-26(32-20(2)27(30(34)38-3)28(29)21-6-5-7-22(16-21)33(36)37)19-40-13-12-39-14-15-42-23-8-10-24(11-9-23)43-17-25-18-44-25/h5-11,16,25,28,32H,4,12-15,17-19H2,1-3H3
• InChIKey: FUTYVSQTVOBIIQ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 157.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.63
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-[2-[2-[4-(oxiran-2-ylmethoxy)phenoxy]ethoxy]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-[2-[2-[4-(oxiran-2-ylmethoxy)phenoxy]ethoxy]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 88691925) is 5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-[2-[2-[4-(oxiran-2-ylmethoxy)phenoxy]ethoxy]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-[2-[2-[4-(oxiran-2-ylmethoxy)phenoxy]ethoxy]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-[2-[2-[4-(oxiran-2-ylmethoxy)phenoxy]ethoxy]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCOCCOc2ccc(OCC3CO3)cc2)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-[2-[2-[4-(oxiran-2-ylmethoxy)phenoxy]ethoxy]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is FUTYVSQTVOBIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O11/c1-4-41-31(35)29-26(32-20(2)27(30(34)38-3)28(29)21-6-5-7-22(16-21)33(36)37)19-40-13-12-39-14-15-42-23-8-10-24(11-9-23)43-17-25-18-44-25/h5-11,16,25,28,32H,4,12-15,17-19H2,1-3H3.

What are the key properties of 5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-[2-[2-[4-(oxiran-2-ylmethoxy)phenoxy]ethoxy]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-[2-[2-[4-(oxiran-2-ylmethoxy)phenoxy]ethoxy]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 612.63 g/mol, XLogP of 3.44, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-[2-[2-[4-(oxiran-2-ylmethoxy)phenoxy]ethoxy]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88691925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).