5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C19H21FN2O6 — CID 70090342

IUPAC5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(CF)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21FN2O6/c1-10(2)28-19(24)17-14(9-20)21-11(3)15(18(23)27-4)16(17)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,9H2,1-4H3
InChIKeyQENGVRDYNGTDTK-UHFFFAOYSA-N
MW392.38 g/mol
LogP2.90
Rot. Bonds6

About 5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70090342) has the molecular formula C19H21FN2O6 and a molecular weight of 392.38 g/mol. Its IUPAC name is 5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70090342
Molecular FormulaC19H21FN2O6
Molecular Weight392.38 g/mol
Exact Mass392.14
IUPAC Name5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(CF)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21FN2O6/c1-10(2)28-19(24)17-14(9-20)21-11(3)15(18(23)27-4)16(17)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,9H2,1-4H3
InChIKeyQENGVRDYNGTDTK-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
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

3-O-methyl 5-O-propan-2-yl 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11728858
(4S)-3-methoxycarbonyl-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-2-carboxylic acid
CID 33030919
3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70088466
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 87931471
3-O-methyl 5-O-propan-2-yl (4S)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10340038
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfane
CID 157253502
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(sulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19823388
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
3-O-methyl 5-O-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154138646

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70090342) is 5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(CF)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QENGVRDYNGTDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O6/c1-10(2)28-19(24)17-14(9-20)21-11(3)15(18(23)27-4)16(17)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,9H2,1-4H3.
What are the key properties of 5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 392.38 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70090342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).