2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid

C24H22N2O8 — CID 67944190

IUPAC2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(COC/C=C/c2ccc(O)cc2)N1
InChIInChI=1S/C24H22N2O8/c1-14-20(23(28)29)21(16-5-2-6-17(12-16)26(32)33)22(24(30)31)19(25-14)13-34-11-3-4-15-7-9-18(27)10-8-15/h2-10,12,21,25,27H,11,13H2,1H3,(H,28,29)(H,30,31)/b4-3+
InChIKeyNPKDGNSHEVQMPS-ONEGZZNKSA-N
MW466.45 g/mol
LogP3.41
Rot. Bonds9

About 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid

2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 67944190) has the molecular formula C24H22N2O8 and a molecular weight of 466.45 g/mol. Its IUPAC name is 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID67944190
Molecular FormulaC24H22N2O8
Molecular Weight466.45 g/mol
Exact Mass466.14
IUPAC Name2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(COC/C=C/c2ccc(O)cc2)N1
InChIInChI=1S/C24H22N2O8/c1-14-20(23(28)29)21(16-5-2-6-17(12-16)26(32)33)22(24(30)31)19(25-14)13-34-11-3-4-15-7-9-18(27)10-8-15/h2-10,12,21,25,27H,11,13H2,1H3,(H,28,29)(H,30,31)/b4-3+
InChIKeyNPKDGNSHEVQMPS-ONEGZZNKSA-N
XLogP3.41
TPSA159.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
3-phenylprop-2-enyl 5-carbonochloridoyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 154508484
5-[(2E,4E)-hexa-2,4-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 14877574
diethyl 2-[2-(4-hydroxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67918910
2,6-dimethyl-4-(3-nitrophenyl)-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70155793
3-O-methyl 5-O-(3-naphthalen-2-ylprop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67936999
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 67913029
bis(hexa-2,4-dienyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 86741578
5-(butanoyloxymethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 150471206

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 67944190) is 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(COC/C=C/c2ccc(O)cc2)N1.
What is the InChIKey of 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is NPKDGNSHEVQMPS-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H22N2O8/c1-14-20(23(28)29)21(16-5-2-6-17(12-16)26(32)33)22(24(30)31)19(25-14)13-34-11-3-4-15-7-9-18(27)10-8-15/h2-10,12,21,25,27H,11,13H2,1H3,(H,28,29)(H,30,31)/b4-3+.
What are the key properties of 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid?
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 466.45 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]methyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 67944190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).