9-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-oxaspiro[5.5]undecane-8,10-dione

C24H23ClF3NO4 — CID 90759948

IUPAC9-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-oxaspiro[5.5]undecane-8,10-dione
SMILESCCc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1C1C(=O)CC2(CCOCC2)CC1=O
InChIInChI=1S/C24H23ClF3NO4/c1-2-14-3-4-16(33-22-18(25)9-15(13-29-22)24(26,27)28)10-17(14)21-19(30)11-23(12-20(21)31)5-7-32-8-6-23/h3-4,9-10,13,21H,2,5-8,11-12H2,1H3
InChIKeyNQLLGBZVHLOVIL-UHFFFAOYSA-N
MW481.90 g/mol
LogP5.92
Rot. Bonds4

About 9-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-oxaspiro[5.5]undecane-8,10-dione

9-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-oxaspiro[5.5]undecane-8,10-dione (PubChem CID 90759948) has the molecular formula C24H23ClF3NO4 and a molecular weight of 481.90 g/mol. Its IUPAC name is 9-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-oxaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-oxaspiro[5.5]undecane-8,10-dione
PubChem CID90759948
Molecular FormulaC24H23ClF3NO4
Molecular Weight481.90 g/mol
Exact Mass481.13
IUPAC Name9-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-oxaspiro[5.5]undecane-8,10-dione
SMILESCCc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1C1C(=O)CC2(CCOCC2)CC1=O
InChIInChI=1S/C24H23ClF3NO4/c1-2-14-3-4-16(33-22-18(25)9-15(13-29-22)24(26,27)28)10-17(14)21-19(30)11-23(12-20(21)31)5-7-32-8-6-23/h3-4,9-10,13,21H,2,5-8,11-12H2,1H3
InChIKeyNQLLGBZVHLOVIL-UHFFFAOYSA-N
XLogP5.92
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.90
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 58061053
2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-5,5-dimethylcyclohexane-1,3-dione
CID 66680479
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methoxyphenyl]methyl hypoiodite
CID 162586671
(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 123968815
5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46216676
ethyl (2R)-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 97033697
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide
CID 173117551
5-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91934039
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate
CID 22070374
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 2735828
2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-propylphenoxy]ethyl sulfamate
CID 173092601

Frequently Asked Questions

What is the IUPAC name of 9-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-oxaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-oxaspiro[5.5]undecane-8,10-dione (CID 90759948) is 9-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-oxaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-oxaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-oxaspiro[5.5]undecane-8,10-dione is CCc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1C1C(=O)CC2(CCOCC2)CC1=O.
What is the InChIKey of 9-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-oxaspiro[5.5]undecane-8,10-dione?
The InChIKey is NQLLGBZVHLOVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3NO4/c1-2-14-3-4-16(33-22-18(25)9-15(13-29-22)24(26,27)28)10-17(14)21-19(30)11-23(12-20(21)31)5-7-32-8-6-23/h3-4,9-10,13,21H,2,5-8,11-12H2,1H3.
What are the key properties of 9-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-oxaspiro[5.5]undecane-8,10-dione?
9-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-oxaspiro[5.5]undecane-8,10-dione has a molecular weight of 481.90 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-oxaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 90759948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).