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

C19H20F2N2O6 — CID 154138646

IUPAC3-O-methyl 5-O-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CF)NC(C)=C(C(=O)OC(C)C)C1c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H20F2N2O6/c1-9(2)29-19(25)14-10(3)22-12(8-20)16(18(24)28-4)17(14)15-11(21)6-5-7-13(15)23(26)27/h5-7,9,17,22H,8H2,1-4H3
InChIKeyOAEJCSIMNRIINZ-UHFFFAOYSA-N
MW410.37 g/mol
LogP3.04
Rot. Bonds6

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

3-O-methyl 5-O-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 154138646) has the molecular formula C19H20F2N2O6 and a molecular weight of 410.37 g/mol. Its IUPAC name is 3-O-methyl 5-O-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID154138646
Molecular FormulaC19H20F2N2O6
Molecular Weight410.37 g/mol
Exact Mass410.13
IUPAC Name3-O-methyl 5-O-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CF)NC(C)=C(C(=O)OC(C)C)C1c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H20F2N2O6/c1-9(2)29-19(25)14-10(3)22-12(8-20)16(18(24)28-4)17(14)15-11(21)6-5-7-13(15)23(26)27/h5-7,9,17,22H,8H2,1-4H3
InChIKeyOAEJCSIMNRIINZ-UHFFFAOYSA-N
XLogP3.04
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 53.04
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-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70090342
3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154275750
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
3-O-methyl 5-O-propan-2-yl 4-[2-(benzenesulfonyl)-3,6-difluorophenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14170536
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-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11728858
5-O-methyl 3-O-propan-2-yl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-6-methyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 88511629
(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-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 165367284
5-O-(2-hydroxypropyl) 3-O-methyl (4R)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 101054021
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

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 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) is 3-O-methyl 5-O-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CF)NC(C)=C(C(=O)OC(C)C)C1c1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 3-O-methyl 5-O-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OAEJCSIMNRIINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O6/c1-9(2)29-19(25)14-10(3)22-12(8-20)16(18(24)28-4)17(14)15-11(21)6-5-7-13(15)23(26)27/h5-7,9,17,22H,8H2,1-4H3.
What are the key properties of 3-O-methyl 5-O-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 410.37 g/mol, XLogP of 3.04, 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-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 154138646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).