[4-[1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate

C27H28F3NO6 — CID 90902556

IUPAC[4-[1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate
SMILESCCC(CC(c1ccc(OC(C)=O)cc1)c1c(C)c(O)n(-c2ccc(OC(C)=O)cc2)c1O)C(F)(F)F
InChIInChI=1S/C27H28F3NO6/c1-5-19(27(28,29)30)14-23(18-6-10-21(11-7-18)36-16(3)32)24-15(2)25(34)31(26(24)35)20-8-12-22(13-9-20)37-17(4)33/h6-13,19,23,34-35H,5,14H2,1-4H3
InChIKeyCISRLOHVGLSVGM-UHFFFAOYSA-N
MW519.52 g/mol
LogP6.16
Rot. Bonds8

About [4-[1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate

[4-[1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate (PubChem CID 90902556) has the molecular formula C27H28F3NO6 and a molecular weight of 519.52 g/mol. Its IUPAC name is [4-[1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate
PubChem CID90902556
Molecular FormulaC27H28F3NO6
Molecular Weight519.52 g/mol
Exact Mass519.19
IUPAC Name[4-[1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate
SMILESCCC(CC(c1ccc(OC(C)=O)cc1)c1c(C)c(O)n(-c2ccc(OC(C)=O)cc2)c1O)C(F)(F)F
InChIInChI=1S/C27H28F3NO6/c1-5-19(27(28,29)30)14-23(18-6-10-21(11-7-18)36-16(3)32)24-15(2)25(34)31(26(24)35)20-8-12-22(13-9-20)37-17(4)33/h6-13,19,23,34-35H,5,14H2,1-4H3
InChIKeyCISRLOHVGLSVGM-UHFFFAOYSA-N
XLogP6.16
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
CID 70685293
3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 750852
4-[2-[2-Methyl-5-[2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyrrol-1-yl]ethyl]phenol
CID 22387588
3-[1-[4-Hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46180877
1-[4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol
CID 54095533
1-[4-[1-Butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]pyrrole-2,5-diol
CID 57307537
3-[1-(3-Fluoro-4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 58305658
(1S,7R,8R,10S)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90691785
1-(4-Hydroxyphenyl)-3-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pentyl]-4-methylpyrrole-2,5-diol
CID 90884519
2,2,2-Trifluoroethyl 2-[2,5-dihydroxy-4-methyl-1-[4-(3-phenylprop-2-enoyloxy)phenyl]pyrrol-3-yl]butanoate
CID 91037432
1-[4-(4-Ethyl-2-methoxyphenoxy)-3-fluorophenyl]pyrrole-2,5-diol
CID 91078792
8-Methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91120832

Frequently Asked Questions

What is the IUPAC name of [4-[1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate?
The IUPAC name of [4-[1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate (CID 90902556) is [4-[1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate.
What is the SMILES notation for [4-[1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate?
The canonical SMILES for [4-[1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate is CCC(CC(c1ccc(OC(C)=O)cc1)c1c(C)c(O)n(-c2ccc(OC(C)=O)cc2)c1O)C(F)(F)F.
What is the InChIKey of [4-[1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate?
The InChIKey is CISRLOHVGLSVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO6/c1-5-19(27(28,29)30)14-23(18-6-10-21(11-7-18)36-16(3)32)24-15(2)25(34)31(26(24)35)20-8-12-22(13-9-20)37-17(4)33/h6-13,19,23,34-35H,5,14H2,1-4H3.
What are the key properties of [4-[1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate?
[4-[1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate has a molecular weight of 519.52 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[1-(4-acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate is sourced from PubChem (CID 90902556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).