3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione

C25H25F3O4 — CID 91026722

IUPAC3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione
SMILESCOC1CCC2(CC1)OC(=O)C(c1cc(C)c(-c3cccc(C(F)(F)F)c3)cc1C)C2=O
InChIInChI=1S/C25H25F3O4/c1-14-12-20(15(2)11-19(14)16-5-4-6-17(13-16)25(26,27)28)21-22(29)24(32-23(21)30)9-7-18(31-3)8-10-24/h4-6,11-13,18,21H,7-10H2,1-3H3
InChIKeyCXVBYCSOVDUVNB-UHFFFAOYSA-N
MW446.47 g/mol
LogP5.53
Rot. Bonds3

About 3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione

3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione (PubChem CID 91026722) has the molecular formula C25H25F3O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione
PubChem CID91026722
Molecular FormulaC25H25F3O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione
SMILESCOC1CCC2(CC1)OC(=O)C(c1cc(C)c(-c3cccc(C(F)(F)F)c3)cc1C)C2=O
InChIInChI=1S/C25H25F3O4/c1-14-12-20(15(2)11-19(14)16-5-4-6-17(13-16)25(26,27)28)21-22(29)24(32-23(21)30)9-7-18(31-3)8-10-24/h4-6,11-13,18,21H,7-10H2,1-3H3
InChIKeyCXVBYCSOVDUVNB-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione with MolForge

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Related Compounds

2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
3-(2,4-dichlorophenyl)-8-(2,2,2-trifluoroethoxy)-1-oxaspiro[4.5]decane-2,4-dione
CID 68574440
(1R,5S)-3-[2-methyl-5-[3-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90722662
N-(4-methoxycyclohexyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 66615220
[2-methoxy-5-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]boronic acid
CID 123757639
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
2-[2-methyl-4-(trifluoromethyl)phenyl]cyclobutan-1-amine
CID 102756353
1-methyl-2-(3-methylphenyl)-4-(trifluoromethyl)benzene
CID 91161720
4-methyl-3-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 133091903
1-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxylic acid
CID 154940878
4-hydroxy-8-methoxy-3-[2-methyl-5-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 67818814
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione (CID 91026722) is 3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione is COC1CCC2(CC1)OC(=O)C(c1cc(C)c(-c3cccc(C(F)(F)F)c3)cc1C)C2=O.
What is the InChIKey of 3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione?
The InChIKey is CXVBYCSOVDUVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O4/c1-14-12-20(15(2)11-19(14)16-5-4-6-17(13-16)25(26,27)28)21-22(29)24(32-23(21)30)9-7-18(31-3)8-10-24/h4-6,11-13,18,21H,7-10H2,1-3H3.
What are the key properties of 3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione?
3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione has a molecular weight of 446.47 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 91026722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).