2,2,2-trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate

C17H18F3NO5 — CID 90784120

IUPAC2,2,2-trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate
SMILESCCC(C(=O)OCC(F)(F)F)c1c(C)c(O)n(-c2ccc(O)cc2)c1O
InChIInChI=1S/C17H18F3NO5/c1-3-12(16(25)26-8-17(18,19)20)13-9(2)14(23)21(15(13)24)10-4-6-11(22)7-5-10/h4-7,12,22-24H,3,8H2,1-2H3
InChIKeyBEIAVWNKMWVAJY-UHFFFAOYSA-N
MW373.33 g/mol
LogP3.50
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate

2,2,2-trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate (PubChem CID 90784120) has the molecular formula C17H18F3NO5 and a molecular weight of 373.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate
PubChem CID90784120
Molecular FormulaC17H18F3NO5
Molecular Weight373.33 g/mol
Exact Mass373.11
IUPAC Name2,2,2-trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate
SMILESCCC(C(=O)OCC(F)(F)F)c1c(C)c(O)n(-c2ccc(O)cc2)c1O
InChIInChI=1S/C17H18F3NO5/c1-3-12(16(25)26-8-17(18,19)20)13-9(2)14(23)21(15(13)24)10-4-6-11(22)7-5-10/h4-7,12,22-24H,3,8H2,1-2H3
InChIKeyBEIAVWNKMWVAJY-UHFFFAOYSA-N
XLogP3.50
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfanylacetate
CID 53673775
Ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate
CID 54435500
2,2,2-Trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate
CID 91037432
2,2,2-Trifluoroethyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate
CID 91230482
Ethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
CID 91194311
(2-Ethyl-2-adamantyl) 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]-2-methylbutanoate
CID 90745013
Butyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate
CID 90831900
4-Butoxycarbonyl-6-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 90958752
Butyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate
CID 91127813

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate (CID 90784120) is 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate is CCC(C(=O)OCC(F)(F)F)c1c(C)c(O)n(-c2ccc(O)cc2)c1O.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate?
The InChIKey is BEIAVWNKMWVAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO5/c1-3-12(16(25)26-8-17(18,19)20)13-9(2)14(23)21(15(13)24)10-4-6-11(22)7-5-10/h4-7,12,22-24H,3,8H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate?
2,2,2-trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate has a molecular weight of 373.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate is sourced from PubChem (CID 90784120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).