5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

C20H24N2O7 — CID 154477349

IUPAC5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)(C)CCO)=C(C)N1
InChIInChI=1S/C20H24N2O7/c1-11-15(18(24)25)17(13-6-5-7-14(10-13)22(27)28)16(12(2)21-11)19(26)29-20(3,4)8-9-23/h5-7,10,17,21,23H,8-9H2,1-4H3,(H,24,25)
InChIKeyHBLYJNCPONZBKF-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.62
Rot. Bonds7

About 5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 154477349) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is 5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
PubChem CID154477349
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Name5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)(C)CCO)=C(C)N1
InChIInChI=1S/C20H24N2O7/c1-11-15(18(24)25)17(13-6-5-7-14(10-13)22(27)28)16(12(2)21-11)19(26)29-20(3,4)8-9-23/h5-7,10,17,21,23H,8-9H2,1-4H3,(H,24,25)
InChIKeyHBLYJNCPONZBKF-UHFFFAOYSA-N
XLogP2.62
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.62
H-Bond Donors ≤ 53
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

(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
5-(butanoyloxymethoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 150471206
5-[(2E,4E)-hexa-2,4-dienoxy]carbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 14877574
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
2,6-dimethyl-4-(3-nitrophenyl)-5-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 88617515
2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propan-2-ylsulfanylethoxycarbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70082601
5-[3-(4-hydroxyphenyl)prop-2-ynoxycarbonyl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 67913029
5-ethoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664237
bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 70103681
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70054780

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 154477349) is 5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)(C)CCO)=C(C)N1.
What is the InChIKey of 5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is HBLYJNCPONZBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-11-15(18(24)25)17(13-6-5-7-14(10-13)22(27)28)16(12(2)21-11)19(26)29-20(3,4)8-9-23/h5-7,10,17,21,23H,8-9H2,1-4H3,(H,24,25).
What are the key properties of 5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?
5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 404.42 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-2-methylbutan-2-yl)oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 154477349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).