3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C28H30N2O8 — CID 19980443

About 3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19980443) has the molecular formula C28H30N2O8 and a molecular weight of 522.55 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 19980443
• Molecular Formula: C28H30N2O8
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.20
• IUPAC Name: 3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(CCC(OC(C)=O)c2ccccc2)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H30N2O8/c1-5-37-28(33)26-22(14-15-23(38-18(3)31)19-10-7-6-8-11-19)29-17(2)24(27(32)36-4)25(26)20-12-9-13-21(16-20)30(34)35/h6-13,16,23,25,29H,5,14-15H2,1-4H3
• InChIKey: LWZGFTMSLGTYEE-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 134.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 19980443) is 3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CCC(OC(C)=O)c2ccccc2)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is LWZGFTMSLGTYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O8/c1-5-37-28(33)26-22(14-15-23(38-18(3)31)19-10-7-6-8-11-19)29-17(2)24(27(32)36-4)25(26)20-12-9-13-21(16-20)30(34)35/h6-13,16,23,25,29H,5,14-15H2,1-4H3.

What are the key properties of 3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 522.55 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-methyl 2-(3-acetyloxy-3-phenylpropyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19980443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).