diethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H24FNO6 — CID 70590356

IUPACdiethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(COC(C)=O)=C(C(=O)OCC)C1c1cccc(F)c1
InChIInChI=1S/C21H24FNO6/c1-5-27-20(25)17-12(3)23-16(11-29-13(4)24)19(21(26)28-6-2)18(17)14-8-7-9-15(22)10-14/h7-10,18,23H,5-6,11H2,1-4H3
InChIKeyCXEZIQKIELKFLN-UHFFFAOYSA-N
MW405.42 g/mol
LogP2.73
Rot. Bonds7

About diethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70590356) has the molecular formula C21H24FNO6 and a molecular weight of 405.42 g/mol. Its IUPAC name is diethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70590356
Molecular FormulaC21H24FNO6
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Namediethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(COC(C)=O)=C(C(=O)OCC)C1c1cccc(F)c1
InChIInChI=1S/C21H24FNO6/c1-5-27-20(25)17-12(3)23-16(11-29-13(4)24)19(21(26)28-6-2)18(17)14-8-7-9-15(22)10-14/h7-10,18,23H,5-6,11H2,1-4H3
InChIKeyCXEZIQKIELKFLN-UHFFFAOYSA-N
XLogP2.73
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-(2-ethyl-3,5-difluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 162497993
ethyl (4R)-4-(3-fluorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1044286
ethyl (4S)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099369
diethyl 4-(3-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1203062
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
4-(3-fluorophenyl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 11722627
ethyl (4S,7R)-4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359770
diethyl (4R,6R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51524053
5-O-ethyl 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15270288
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634
diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19857279
diethyl 2-formyl-4-(3-hydroxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13469468

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70590356) is diethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(COC(C)=O)=C(C(=O)OCC)C1c1cccc(F)c1.
What is the InChIKey of diethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CXEZIQKIELKFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO6/c1-5-27-20(25)17-12(3)23-16(11-29-13(4)24)19(21(26)28-6-2)18(17)14-8-7-9-15(22)10-14/h7-10,18,23H,5-6,11H2,1-4H3.
What are the key properties of diethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 405.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(acetyloxymethyl)-4-(3-fluorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70590356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).