3-O-benzyl 5-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

C31H28N2O6 — CID 10506248

IUPAC3-O-benzyl 5-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(C)=C(C(=O)OCc2ccccc2)C1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H28N2O6/c1-3-38-31(35)28-26(19-16-22-14-17-25(18-15-22)33(36)37)27(30(34)39-20-23-10-6-4-7-11-23)21(2)32-29(28)24-12-8-5-9-13-24/h4-19,26,32H,3,20H2,1-2H3/b19-16+
InChIKeyOYDGVGQBXKLBLU-KNTRCKAVSA-N
MW524.57 g/mol
LogP5.82
Rot. Bonds9

About 3-O-benzyl 5-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-benzyl 5-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10506248) has the molecular formula C31H28N2O6 and a molecular weight of 524.57 g/mol. Its IUPAC name is 3-O-benzyl 5-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 5-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10506248
Molecular FormulaC31H28N2O6
Molecular Weight524.57 g/mol
Exact Mass524.19
IUPAC Name3-O-benzyl 5-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(C)=C(C(=O)OCc2ccccc2)C1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H28N2O6/c1-3-38-31(35)28-26(19-16-22-14-17-25(18-15-22)33(36)37)27(30(34)39-20-23-10-6-4-7-11-23)21(2)32-29(28)24-12-8-5-9-13-24/h4-19,26,32H,3,20H2,1-2H3/b19-16+
InChIKeyOYDGVGQBXKLBLU-KNTRCKAVSA-N
XLogP5.82
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 5-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-benzyl 5-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10506248) is 3-O-benzyl 5-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 5-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-benzyl 5-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(c2ccccc2)NC(C)=C(C(=O)OCc2ccccc2)C1/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-O-benzyl 5-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OYDGVGQBXKLBLU-KNTRCKAVSA-N. The full InChI is InChI=1S/C31H28N2O6/c1-3-38-31(35)28-26(19-16-22-14-17-25(18-15-22)33(36)37)27(30(34)39-20-23-10-6-4-7-11-23)21(2)32-29(28)24-12-8-5-9-13-24/h4-19,26,32H,3,20H2,1-2H3/b19-16+.
What are the key properties of 3-O-benzyl 5-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-benzyl 5-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 524.57 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 5-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10506248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).