ethyl 2-(2-propanoyloxyethyl)-6-propyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate

C23H28F3NO4 — CID 57049800

IUPACethyl 2-(2-propanoyloxyethyl)-6-propyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate
SMILESCCCC1=C(c2ccccc2C(F)(F)F)CC(C(=O)OCC)C(CCOC(=O)CC)=N1
InChIInChI=1S/C23H28F3NO4/c1-4-9-19-16(15-10-7-8-11-18(15)23(24,25)26)14-17(22(29)30-6-3)20(27-19)12-13-31-21(28)5-2/h7-8,10-11,17H,4-6,9,12-14H2,1-3H3
InChIKeyQDWYDPDEURHVLK-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.58
Rot. Bonds9

About ethyl 2-(2-propanoyloxyethyl)-6-propyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate

ethyl 2-(2-propanoyloxyethyl)-6-propyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate (PubChem CID 57049800) has the molecular formula C23H28F3NO4 and a molecular weight of 439.47 g/mol. Its IUPAC name is ethyl 2-(2-propanoyloxyethyl)-6-propyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-propanoyloxyethyl)-6-propyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate
PubChem CID57049800
Molecular FormulaC23H28F3NO4
Molecular Weight439.47 g/mol
Exact Mass439.20
IUPAC Nameethyl 2-(2-propanoyloxyethyl)-6-propyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate
SMILESCCCC1=C(c2ccccc2C(F)(F)F)CC(C(=O)OCC)C(CCOC(=O)CC)=N1
InChIInChI=1S/C23H28F3NO4/c1-4-9-19-16(15-10-7-8-11-18(15)23(24,25)26)14-17(22(29)30-6-3)20(27-19)12-13-31-21(28)5-2/h7-8,10-11,17H,4-6,9,12-14H2,1-3H3
InChIKeyQDWYDPDEURHVLK-UHFFFAOYSA-N
XLogP5.58
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-Dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 54216672
Diethyl 2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 53648057
Diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54212058
2,2,2-trifluoroethyl (4R,5S)-4-(methoxymethyl)-5-phenyl-3-pyrrolidin-1-ium-1-ylidenehept-6-enoate
CID 154720689
ethyl 3-(N-acetyl-C-phenylcarbonimidoyl)-2,2-difluoro-4-methylpentanoate
CID 177849952
ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate
CID 3097506
3-O-methyl 5-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53676623
cyclopentyl 2-methyl-6-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridine-3-carboxylate
CID 145917268
methyl 2-methyl-6-oxo-4-[2-(trifluoromethyl)phenyl]-4,5-dihydro-3H-pyridine-3-carboxylate
CID 145921123
3-O-methyl 5-O-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl) 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53633461
Dimethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53663715
Diethyl 2,6-dicyclopropyl-4-(4-fluorophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 53681380

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-propanoyloxyethyl)-6-propyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2-(2-propanoyloxyethyl)-6-propyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate (CID 57049800) is ethyl 2-(2-propanoyloxyethyl)-6-propyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-propanoyloxyethyl)-6-propyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(2-propanoyloxyethyl)-6-propyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate is CCCC1=C(c2ccccc2C(F)(F)F)CC(C(=O)OCC)C(CCOC(=O)CC)=N1.
What is the InChIKey of ethyl 2-(2-propanoyloxyethyl)-6-propyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate?
The InChIKey is QDWYDPDEURHVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO4/c1-4-9-19-16(15-10-7-8-11-18(15)23(24,25)26)14-17(22(29)30-6-3)20(27-19)12-13-31-21(28)5-2/h7-8,10-11,17H,4-6,9,12-14H2,1-3H3.
What are the key properties of ethyl 2-(2-propanoyloxyethyl)-6-propyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate?
ethyl 2-(2-propanoyloxyethyl)-6-propyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-propanoyloxyethyl)-6-propyl-5-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 57049800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).