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

C31H28N2O6 — CID 5368229

IUPAC5-O-benzyl 3-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H28N2O6/c1-3-38-30(34)27-21(2)32-29(24-12-8-5-9-13-24)28(31(35)39-20-23-10-6-4-7-11-23)26(27)19-16-22-14-17-25(18-15-22)33(36)37/h4-19,26,32H,3,20H2,1-2H3/b19-16+
InChIKeyTTWKCQFVSYTNGW-KNTRCKAVSA-N
MW524.57 g/mol
LogP5.82
Rot. Bonds9

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

5-O-benzyl 3-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 5368229) has the molecular formula C31H28N2O6 and a molecular weight of 524.57 g/mol. Its IUPAC name is 5-O-benzyl 3-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID5368229
Molecular FormulaC31H28N2O6
Molecular Weight524.57 g/mol
Exact Mass524.19
IUPAC Name5-O-benzyl 3-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H28N2O6/c1-3-38-30(34)27-21(2)32-29(24-12-8-5-9-13-24)28(31(35)39-20-23-10-6-4-7-11-23)26(27)19-16-22-14-17-25(18-15-22)33(36)37/h4-19,26,32H,3,20H2,1-2H3/b19-16+
InChIKeyTTWKCQFVSYTNGW-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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Related Compounds

Cilnidipine
CID 5282138
Pranidipine
CID 6436048
Mrs1191
CID 393594
Cgs 27830
CID 190809
Diethyl 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 210905
3-O-ethyl 5-O-[(3-nitrophenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10324445
2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylic acid O3-ethyl ester O5-[(4-nitrophenyl)methyl] ester
CID 4519822
2,6-Dimethyl-4-(4-nitrophenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid [3-(4,4-diphenylpiperidine-1-yl)-propyl] ester methyl ester
CID 9960497
5-O-[6-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxyhexyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13069167
5-O-[12-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydodecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13121206
1,4-Dihydro-2,6-dimethyl-4-(4-nitrophenyl)-3,5-pyridinedicarboxylic acid dimethyl ester
CID 152434
5-O-[10-[5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxydecyl] 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13069170

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 3-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 5368229) is 5-O-benzyl 3-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-O-benzyl 3-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is TTWKCQFVSYTNGW-KNTRCKAVSA-N. The full InChI is InChI=1S/C31H28N2O6/c1-3-38-30(34)27-21(2)32-29(24-12-8-5-9-13-24)28(31(35)39-20-23-10-6-4-7-11-23)26(27)19-16-22-14-17-25(18-15-22)33(36)37/h4-19,26,32H,3,20H2,1-2H3/b19-16+.
What are the key properties of 5-O-benzyl 3-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-benzyl 3-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 5-O-benzyl 3-O-ethyl 2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 5368229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).