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

C19H21FN2O6 — CID 70130404

IUPAC3-O-methyl 5-O-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21FN2O6/c1-5-8-28-19(24)16-11(3)21-10(2)15(18(23)27-4)17(16)12-6-7-13(20)14(9-12)22(25)26/h6-7,9,17,21H,5,8H2,1-4H3
InChIKeyVEJHZAZKOKQQCT-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.09
Rot. Bonds6

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

3-O-methyl 5-O-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70130404) has the molecular formula C19H21FN2O6 and a molecular weight of 392.38 g/mol. Its IUPAC name is 3-O-methyl 5-O-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70130404
Molecular FormulaC19H21FN2O6
Molecular Weight392.38 g/mol
Exact Mass392.14
IUPAC Name3-O-methyl 5-O-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21FN2O6/c1-5-8-28-19(24)16-11(3)21-10(2)15(18(23)27-4)17(16)12-6-7-13(20)14(9-12)22(25)26/h6-7,9,17,21H,5,8H2,1-4H3
InChIKeyVEJHZAZKOKQQCT-UHFFFAOYSA-N
XLogP3.09
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.09
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

5-O-(2-methoxyethyl) 3-O-methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364276
dimethyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 59581798
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70007670
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
6-O-methyl 3-O-propyl (4S,6S,7S)-2,7-dimethyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29048956
2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065195
propyl (4R)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071287
5-O-(butoxymethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70301821
propyl (4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071285
dimethyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1191975
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4171485

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70130404) is 3-O-methyl 5-O-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-O-methyl 5-O-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VEJHZAZKOKQQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O6/c1-5-8-28-19(24)16-11(3)21-10(2)15(18(23)27-4)17(16)12-6-7-13(20)14(9-12)22(25)26/h6-7,9,17,21H,5,8H2,1-4H3.
What are the key properties of 3-O-methyl 5-O-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 392.38 g/mol, XLogP of 3.09, 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-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70130404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).