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

C19H20F3NO6 — CID 91230482

IUPAC2,2,2-trifluoroethyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate
SMILESCCC(C(=O)OCC(F)(F)F)c1c(C)c(O)n(-c2ccc(OC(C)=O)cc2)c1O
InChIInChI=1S/C19H20F3NO6/c1-4-14(18(27)28-9-19(20,21)22)15-10(2)16(25)23(17(15)26)12-5-7-13(8-6-12)29-11(3)24/h5-8,14,25-26H,4,9H2,1-3H3
InChIKeyUAZMBHGEHLPCSU-UHFFFAOYSA-N
MW415.36 g/mol
LogP3.72
Rot. Bonds6

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

2,2,2-trifluoroethyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate (PubChem CID 91230482) has the molecular formula C19H20F3NO6 and a molecular weight of 415.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate
PubChem CID91230482
Molecular FormulaC19H20F3NO6
Molecular Weight415.36 g/mol
Exact Mass415.12
IUPAC Name2,2,2-trifluoroethyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate
SMILESCCC(C(=O)OCC(F)(F)F)c1c(C)c(O)n(-c2ccc(OC(C)=O)cc2)c1O
InChIInChI=1S/C19H20F3NO6/c1-4-14(18(27)28-9-19(20,21)22)15-10(2)16(25)23(17(15)26)12-5-7-13(8-6-12)29-11(3)24/h5-8,14,25-26H,4,9H2,1-3H3
InChIKeyUAZMBHGEHLPCSU-UHFFFAOYSA-N
XLogP3.72
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate (CID 91230482) is 2,2,2-trifluoroethyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate is CCC(C(=O)OCC(F)(F)F)c1c(C)c(O)n(-c2ccc(OC(C)=O)cc2)c1O.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate?
The InChIKey is UAZMBHGEHLPCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO6/c1-4-14(18(27)28-9-19(20,21)22)15-10(2)16(25)23(17(15)26)12-5-7-13(8-6-12)29-11(3)24/h5-8,14,25-26H,4,9H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate?
2,2,2-trifluoroethyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate has a molecular weight of 415.36 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]butanoate is sourced from PubChem (CID 91230482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).