ethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate

C17H17F3O5 — CID 118351346

IUPACethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate
SMILESCCOC(=O)C1(O)CC(c2ccc(C(F)(F)F)cc2)C=C(C(C)=O)O1
InChIInChI=1S/C17H17F3O5/c1-3-24-15(22)16(23)9-12(8-14(25-16)10(2)21)11-4-6-13(7-5-11)17(18,19)20/h4-8,12,23H,3,9H2,1-2H3
InChIKeyYHZUIQOICHGJHB-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.93
Rot. Bonds4

About ethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate

ethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate (PubChem CID 118351346) has the molecular formula C17H17F3O5 and a molecular weight of 358.31 g/mol. Its IUPAC name is ethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate
PubChem CID118351346
Molecular FormulaC17H17F3O5
Molecular Weight358.31 g/mol
Exact Mass358.10
IUPAC Nameethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate
SMILESCCOC(=O)C1(O)CC(c2ccc(C(F)(F)F)cc2)C=C(C(C)=O)O1
InChIInChI=1S/C17H17F3O5/c1-3-24-15(22)16(23)9-12(8-14(25-16)10(2)21)11-4-6-13(7-5-11)17(18,19)20/h4-8,12,23H,3,9H2,1-2H3
InChIKeyYHZUIQOICHGJHB-UHFFFAOYSA-N
XLogP2.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-2-(4-hydroxybutoxy)-4-(4-(trifluoromethyl)phenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23847014
(2R,4R)-2-(4-hydroxybutoxy)-4-(4-(trifluoromethyl)phenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 24746680
Methyl 2-hydroxy-4-(4-isopropylphenyl)-4-oxo-2-(trifluoromethyl)butanoate
CID 3763811
5-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-phenylpentanoic acid
CID 14235025
Benzenebutanoic acid, gamma-(4,5-dimethoxy-3,6-dioxo-2-methyl-1,4-cyclohexadien-1-yl)-
CID 21290548
(2S,3S,4R)-allyl 2-ethoxy-3-(3-hydroxypropyl)-4-(4-(trifluoromethyl)phenyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 16195824
(2R,3R,4S)-allyl 2-ethoxy-3-(3-hydroxypropyl)-4-(4-(trifluoromethyl)phenyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 16195840
(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-(trifluoromethyl)phenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 16195848
7-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-7-(4-fluorophenyl)heptanoic acid
CID 44311063
7-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-7-phenylheptanoic acid
CID 44311014
(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-(4-(trifluoromethyl)phenyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 16195802
Ethyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 46907003

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate?
The IUPAC name of ethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate (CID 118351346) is ethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate?
The canonical SMILES for ethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate is CCOC(=O)C1(O)CC(c2ccc(C(F)(F)F)cc2)C=C(C(C)=O)O1.
What is the InChIKey of ethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate?
The InChIKey is YHZUIQOICHGJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O5/c1-3-24-15(22)16(23)9-12(8-14(25-16)10(2)21)11-4-6-13(7-5-11)17(18,19)20/h4-8,12,23H,3,9H2,1-2H3.
What are the key properties of ethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate?
ethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate has a molecular weight of 358.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-2-hydroxy-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyran-2-carboxylate is sourced from PubChem (CID 118351346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).