4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate

C20H20FNO7 — CID 7226091

IUPAC4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@H]1C(=O)OCC(=O)c1ccccc1F
InChIInChI=1S/C20H20FNO7/c1-10-15(18(24)27-3)17(16(11(2)22-10)19(25)28-4)20(26)29-9-14(23)12-7-5-6-8-13(12)21/h5-8,15,17H,9H2,1-4H3/t15?,17-/m1/s1
InChIKeyBMWDUOMNFOICPE-OMOCHNIRSA-N
MW405.38 g/mol
LogP1.88
Rot. Bonds6

About 4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate

4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 7226091) has the molecular formula C20H20FNO7 and a molecular weight of 405.38 g/mol. Its IUPAC name is 4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID7226091
Molecular FormulaC20H20FNO7
Molecular Weight405.38 g/mol
Exact Mass405.12
IUPAC Name4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@H]1C(=O)OCC(=O)c1ccccc1F
InChIInChI=1S/C20H20FNO7/c1-10-15(18(24)27-3)17(16(11(2)22-10)19(25)28-4)20(26)29-9-14(23)12-7-5-6-8-13(12)21/h5-8,15,17H,9H2,1-4H3/t15?,17-/m1/s1
InChIKeyBMWDUOMNFOICPE-OMOCHNIRSA-N
XLogP1.88
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7587158
4-O-[2-(4-methoxyphenoxy)ethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7586940
3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226093
5-O-methyl 3-O-(113C)methyl 2-methyl-6-(113C)methyl-4-(2-nitrophenyl)-(2,3,4,5,6-13C5)3,4-dihydropyridine-3,5-dicarboxylate
CID 123354601
dimethyl (4S)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6921053
1-(2-fluorophenyl)-4,4-dimethoxybutane-1,3-dione
CID 62744150
dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54464273
dimethyl (4R)-4-(2,4-dimethoxy-5-methoxycarbonylphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7201470
[2-(2-fluorophenyl)-2-oxoethyl] 2-anilinobenzoate
CID 2378619
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959
[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135151
5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54359790

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate (CID 7226091) is 4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate is COC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@H]1C(=O)OCC(=O)c1ccccc1F.
What is the InChIKey of 4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is BMWDUOMNFOICPE-OMOCHNIRSA-N. The full InChI is InChI=1S/C20H20FNO7/c1-10-15(18(24)27-3)17(16(11(2)22-10)19(25)28-4)20(26)29-9-14(23)12-7-5-6-8-13(12)21/h5-8,15,17H,9H2,1-4H3/t15?,17-/m1/s1.
What are the key properties of 4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 405.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 7226091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).