5-O-ethyl 3-O-methyl 2-methyl-6-[3-(4-nitrobenzoyl)oxy-3-phenylpropyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C33H31N3O10 — CID 19980525

About 5-O-ethyl 3-O-methyl 2-methyl-6-[3-(4-nitrobenzoyl)oxy-3-phenylpropyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2-methyl-6-[3-(4-nitrobenzoyl)oxy-3-phenylpropyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19980525) has the molecular formula C33H31N3O10 and a molecular weight of 629.62 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2-methyl-6-[3-(4-nitrobenzoyl)oxy-3-phenylpropyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-ethyl 3-O-methyl 2-methyl-6-[3-(4-nitrobenzoyl)oxy-3-phenylpropyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 19980525
• Molecular Formula: C33H31N3O10
• Molecular Weight: 629.62 g/mol
• Exact Mass: 629.20
• IUPAC Name: 5-O-ethyl 3-O-methyl 2-methyl-6-[3-(4-nitrobenzoyl)oxy-3-phenylpropyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(CCC(OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C33H31N3O10/c1-4-45-33(39)30-26(34-20(2)28(32(38)44-3)29(30)23-11-8-12-25(19-23)36(42)43)17-18-27(21-9-6-5-7-10-21)46-31(37)22-13-15-24(16-14-22)35(40)41/h5-16,19,27,29,34H,4,17-18H2,1-3H3
• InChIKey: VBWXFAPYUWGFMV-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 177.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	629.62
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 5-O-ethyl 3-O-methyl 2-methyl-6-[3-(4-nitrobenzoyl)oxy-3-phenylpropyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-ethyl 3-O-methyl 2-methyl-6-[3-(4-nitrobenzoyl)oxy-3-phenylpropyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 19980525) is 5-O-ethyl 3-O-methyl 2-methyl-6-[3-(4-nitrobenzoyl)oxy-3-phenylpropyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-ethyl 3-O-methyl 2-methyl-6-[3-(4-nitrobenzoyl)oxy-3-phenylpropyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CCC(OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is VBWXFAPYUWGFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O10/c1-4-45-33(39)30-26(34-20(2)28(32(38)44-3)29(30)23-11-8-12-25(19-23)36(42)43)17-18-27(21-9-6-5-7-10-21)46-31(37)22-13-15-24(16-14-22)35(40)41/h5-16,19,27,29,34H,4,17-18H2,1-3H3.

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

5-O-ethyl 3-O-methyl 2-methyl-6-[3-(4-nitrobenzoyl)oxy-3-phenylpropyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 629.62 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-ethyl 3-O-methyl 2-methyl-6-[3-(4-nitrobenzoyl)oxy-3-phenylpropyl]-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19980525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).