[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C25H21F3N2O4 — CID 6532481

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCOc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O4/c1-33-17-9-6-15(7-10-17)12-16-8-11-19-22(18-4-2-3-5-20(18)30-23(16)19)24(32)34-13-21(31)29-14-25(26,27)28/h2-7,9-10,12H,8,11,13-14H2,1H3,(H,29,31)/b16-12+
InChIKeyLQMRYKZWSFKOBL-FOWTUZBSSA-N
MW470.45 g/mol
LogP4.57
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 6532481) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID6532481
Molecular FormulaC25H21F3N2O4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCOc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O4/c1-33-17-9-6-15(7-10-17)12-16-8-11-19-22(18-4-2-3-5-20(18)30-23(16)19)24(32)34-13-21(31)29-14-25(26,27)28/h2-7,9-10,12H,8,11,13-14H2,1H3,(H,29,31)/b16-12+
InChIKeyLQMRYKZWSFKOBL-FOWTUZBSSA-N
XLogP4.57
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(ethylamino)-2-oxoethyl] (3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 92934183
(2-methoxy-2-oxoethyl) (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 16568709
[2-(ethylamino)-2-oxoethyl] (4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 6213329
cyanomethyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6529918
[2-(ethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6213342
[2-oxo-2-(prop-2-enylamino)ethyl] 3-[(4-tert-butylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3880463
(2-methoxy-2-oxoethyl) (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135686790
[2-[2-[2-(4-methoxyphenoxy)acetyl]hydrazinyl]-2-oxoethyl] 3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 71953650
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3943752
[2-(carbamoylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6213343
[2-(methylamino)-2-oxoethyl] 3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5162877
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7855214

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 6532481) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)NCC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is LQMRYKZWSFKOBL-FOWTUZBSSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c1-33-17-9-6-15(7-10-17)12-16-8-11-19-22(18-4-2-3-5-20(18)30-23(16)19)24(32)34-13-21(31)29-14-25(26,27)28/h2-7,9-10,12H,8,11,13-14H2,1H3,(H,29,31)/b16-12+.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 470.45 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 6532481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).