4-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate

C21H20F3NO6 — CID 22831243

IUPAC4-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
SMILESO=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C21H20F3NO6/c22-21(23,24)11-29-20(28)25-8-6-12(7-9-25)18(26)30-13-4-5-15-14-2-1-3-16(14)19(27)31-17(15)10-13/h4-5,10,12H,1-3,6-9,11H2
InChIKeyOSPVYYAVJAFTTD-UHFFFAOYSA-N
MW439.39 g/mol
LogP3.60
Rot. Bonds3

About 4-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate

4-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate (PubChem CID 22831243) has the molecular formula C21H20F3NO6 and a molecular weight of 439.39 g/mol. Its IUPAC name is 4-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
PubChem CID22831243
Molecular FormulaC21H20F3NO6
Molecular Weight439.39 g/mol
Exact Mass439.12
IUPAC Name4-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
SMILESO=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C21H20F3NO6/c22-21(23,24)11-29-20(28)25-8-6-12(7-9-25)18(26)30-13-4-5-15-14-2-1-3-16(14)19(27)31-17(15)10-13/h4-5,10,12H,1-3,6-9,11H2
InChIKeyOSPVYYAVJAFTTD-UHFFFAOYSA-N
XLogP3.60
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The IUPAC name of 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) is 4-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate is O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 4-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
The InChIKey is OSPVYYAVJAFTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO6/c22-21(23,24)11-29-20(28)25-8-6-12(7-9-25)18(26)30-13-4-5-15-14-2-1-3-16(14)19(27)31-17(15)10-13/h4-5,10,12H,1-3,6-9,11H2.
What are the key properties of 4-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate?
4-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate has a molecular weight of 439.39 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate is sourced from PubChem (CID 22831243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).