7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C20H20F3NO4 — CID 17465422

IUPAC7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C20H20F3NO4/c21-20(22,23)12-3-2-8-24(10-12)18(25)11-27-13-6-7-15-14-4-1-5-16(14)19(26)28-17(15)9-13/h6-7,9,12H,1-5,8,10-11H2
InChIKeyCSGRTJFDIZUAOY-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.46
Rot. Bonds3

About 7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 17465422) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is 7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID17465422
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C20H20F3NO4/c21-20(22,23)12-3-2-8-24(10-12)18(25)11-27-13-6-7-15-14-4-1-5-16(14)19(26)28-17(15)9-13/h6-7,9,12H,1-5,8,10-11H2
InChIKeyCSGRTJFDIZUAOY-UHFFFAOYSA-N
XLogP3.46
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 11875641
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983177
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 7983175
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 71754271
7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 777549
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
cyclohexyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2222389
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
4-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 22831243
7-[(2E)-2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 6323816
7-[2-hydroxyimino-2-(4-methylphenyl)ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 905615

Frequently Asked Questions

What is the IUPAC name of 7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 17465422) is 7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is CSGRTJFDIZUAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4/c21-20(22,23)12-3-2-8-24(10-12)18(25)11-27-13-6-7-15-14-4-1-5-16(14)19(26)28-17(15)9-13/h6-7,9,12H,1-5,8,10-11H2.
What are the key properties of 7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 395.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 17465422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).