3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C19H20N2O6 — CID 46888000

IUPAC3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6/c1-5-10-27-19(23)16-12(3)20-11(2)15(18(22)26-4)17(16)13-8-6-7-9-14(13)21(24)25/h5-9,17,20H,1,10H2,2-4H3
InChIKeyXMBMZQNYOBLUEK-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.73
Rot. Bonds6

About 3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46888000) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46888000
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O6/c1-5-10-27-19(23)16-12(3)20-11(2)15(18(22)26-4)17(16)13-8-6-7-9-14(13)21(24)25/h5-9,17,20H,1,10H2,2-4H3
InChIKeyXMBMZQNYOBLUEK-UHFFFAOYSA-N
XLogP2.73
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

Nifedipine
CID 4485
Nicardipine
CID 4474
Nimodipine
CID 4497
Nisoldipine
CID 4499
Nitrendipine
CID 4507
Nilvadipine
CID 4494
Nicardipine Hydrochloride
CID 41114
Cilnidipine
CID 5282138
Aranidipine
CID 2225
Pranidipine
CID 6436048
Diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 282663
m-Nifedipine
CID 89082

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 46888000) is 3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XMBMZQNYOBLUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-5-10-27-19(23)16-12(3)20-11(2)15(18(22)26-4)17(16)13-8-6-7-9-14(13)21(24)25/h5-9,17,20H,1,10H2,2-4H3.
What are the key properties of 3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 372.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 46888000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).