diethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C26H26N2O7 — CID 67918910

IUPACdiethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C=Cc2ccc(O)cc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H26N2O7/c1-4-34-25(30)22-16(3)27-21(14-11-17-9-12-20(29)13-10-17)24(26(31)35-5-2)23(22)18-7-6-8-19(15-18)28(32)33/h6-15,23,27,29H,4-5H2,1-3H3
InChIKeyCJWDOWLFKNQYBE-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.35
Rot. Bonds8

About diethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67918910) has the molecular formula C26H26N2O7 and a molecular weight of 478.50 g/mol. Its IUPAC name is diethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID67918910
Molecular FormulaC26H26N2O7
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC Namediethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C=Cc2ccc(O)cc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H26N2O7/c1-4-34-25(30)22-16(3)27-21(14-11-17-9-12-20(29)13-10-17)24(26(31)35-5-2)23(22)18-7-6-8-19(15-18)28(32)33/h6-15,23,27,29H,4-5H2,1-3H3
InChIKeyCJWDOWLFKNQYBE-UHFFFAOYSA-N
XLogP4.35
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

diethyl 2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67918858
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
bis[2-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70413045
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
dimethyl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896949
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14176474
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 67918910) is diethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C=Cc2ccc(O)cc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of diethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CJWDOWLFKNQYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7/c1-4-34-25(30)22-16(3)27-21(14-11-17-9-12-20(29)13-10-17)24(26(31)35-5-2)23(22)18-7-6-8-19(15-18)28(32)33/h6-15,23,27,29H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 478.50 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67918910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).