3-O-ethyl 5-O-methyl 2-[2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethoxy]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C34H45N3O11 — CID 70472962

About 3-O-ethyl 5-O-methyl 2-[2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethoxy]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-[2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethoxy]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70472962) has the molecular formula C34H45N3O11 and a molecular weight of 671.74 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-[2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethoxy]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-methyl 2-[2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethoxy]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70472962
• Molecular Formula: C34H45N3O11
• Molecular Weight: 671.74 g/mol
• Exact Mass: 671.31
• IUPAC Name: 3-O-ethyl 5-O-methyl 2-[2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethoxy]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCCOCCOc2ccc(OCC(O)CNC(C)C)cc2)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C34H45N3O11/c1-6-46-34(40)32-29(36-23(4)30(33(39)43-5)31(32)24-8-7-9-25(18-24)37(41)42)21-45-15-14-44-16-17-47-27-10-12-28(13-11-27)48-20-26(38)19-35-22(2)3/h7-13,18,22,26,31,35-36,38H,6,14-17,19-21H2,1-5H3
• InChIKey: UDVIXKODZBUWRB-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 176.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.74
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-methyl 2-[2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethoxy]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-methyl 2-[2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethoxy]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70472962) is 3-O-ethyl 5-O-methyl 2-[2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethoxy]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

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

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

The InChIKey is UDVIXKODZBUWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O11/c1-6-46-34(40)32-29(36-23(4)30(33(39)43-5)31(32)24-8-7-9-25(18-24)37(41)42)21-45-15-14-44-16-17-47-27-10-12-28(13-11-27)48-20-26(38)19-35-22(2)3/h7-13,18,22,26,31,35-36,38H,6,14-17,19-21H2,1-5H3.

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

3-O-ethyl 5-O-methyl 2-[2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethoxy]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 671.74 g/mol, XLogP of 3.40, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-methyl 2-[2-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenoxy]ethoxy]ethoxymethyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70472962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).