2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone

C21H20F3NO6 — CID 25152058

IUPAC2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone
SMILESCC(=O)c1c(O)cc(O)c(-c2ccc(OC(F)(F)F)cc2)c1CC(=O)N1CCOCC1
InChIInChI=1S/C21H20F3NO6/c1-12(26)19-15(10-18(29)25-6-8-30-9-7-25)20(17(28)11-16(19)27)13-2-4-14(5-3-13)31-21(22,23)24/h2-5,11,27-28H,6-10H2,1H3
InChIKeyCGWZRSKQDWFYLT-UHFFFAOYSA-N
MW439.39 g/mol
LogP3.27
Rot. Bonds5

About 2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone

2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone (PubChem CID 25152058) has the molecular formula C21H20F3NO6 and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone
PubChem CID25152058
Molecular FormulaC21H20F3NO6
Molecular Weight439.39 g/mol
Exact Mass439.12
IUPAC Name2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone
SMILESCC(=O)c1c(O)cc(O)c(-c2ccc(OC(F)(F)F)cc2)c1CC(=O)N1CCOCC1
InChIInChI=1S/C21H20F3NO6/c1-12(26)19-15(10-18(29)25-6-8-30-9-7-25)20(17(28)11-16(19)27)13-2-4-14(5-3-13)31-21(22,23)24/h2-5,11,27-28H,6-10H2,1H3
InChIKeyCGWZRSKQDWFYLT-UHFFFAOYSA-N
XLogP3.27
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-4,6-dihydroxy-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 25152055
N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 11455323
7-(2-morpholin-4-yl-2-oxoethoxy)-3-[4-(trifluoromethoxy)phenyl]chromen-4-one
CID 121309102
[5-[2-hydroxy-5-(trifluoromethoxy)phenyl]naphthalen-1-yl]-morpholin-4-ylmethanone
CID 175643336
2-(2-hydroxy-4-methylphenyl)-1-morpholin-4-ylethanone
CID 142614199
3-morpholin-4-yl-5-(trifluoromethoxy)benzoic acid
CID 67454022
3-(3,4-dimethoxyphenyl)-1-morpholin-4-yl-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dien-1-one
CID 154364609
N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]morpholine-4-carboximidamide
CID 75493971
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-(trifluoromethoxy)benzoate
CID 51110252
2-morpholin-4-ylethyl 4-(trifluoromethoxy)benzoate
CID 166930213
2-[5-(4-methoxyphenyl)-4-methyl-6-morpholin-4-yl-2-pyridinyl]-1-piperidin-1-ylethanone
CID 10070098

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone (CID 25152058) is 2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone is CC(=O)c1c(O)cc(O)c(-c2ccc(OC(F)(F)F)cc2)c1CC(=O)N1CCOCC1.
What is the InChIKey of 2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone?
The InChIKey is CGWZRSKQDWFYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO6/c1-12(26)19-15(10-18(29)25-6-8-30-9-7-25)20(17(28)11-16(19)27)13-2-4-14(5-3-13)31-21(22,23)24/h2-5,11,27-28H,6-10H2,1H3.
What are the key properties of 2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone?
2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone has a molecular weight of 439.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 25152058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).