2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione

C23H20F3NO3 — CID 171340608

IUPAC2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione
SMILESCc1ccc(N2C(=O)C(=Cc3ccccc3C(F)(F)F)C3(CCCCO3)C2=O)cc1
InChIInChI=1S/C23H20F3NO3/c1-15-8-10-17(11-9-15)27-20(28)19(22(21(27)29)12-4-5-13-30-22)14-16-6-2-3-7-18(16)23(24,25)26/h2-3,6-11,14H,4-5,12-13H2,1H3
InChIKeyKWPYTWXTZPTWEW-UHFFFAOYSA-N
MW415.41 g/mol
LogP4.91
Rot. Bonds2

About 2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione

2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione (PubChem CID 171340608) has the molecular formula C23H20F3NO3 and a molecular weight of 415.41 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione
PubChem CID171340608
Molecular FormulaC23H20F3NO3
Molecular Weight415.41 g/mol
Exact Mass415.14
IUPAC Name2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione
SMILESCc1ccc(N2C(=O)C(=Cc3ccccc3C(F)(F)F)C3(CCCCO3)C2=O)cc1
InChIInChI=1S/C23H20F3NO3/c1-15-8-10-17(11-9-15)27-20(28)19(22(21(27)29)12-4-5-13-30-22)14-16-6-2-3-7-18(16)23(24,25)26/h2-3,6-11,14H,4-5,12-13H2,1H3
InChIKeyKWPYTWXTZPTWEW-UHFFFAOYSA-N
XLogP4.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4E)-2-(4-chlorophenyl)-4-[(4-methylphenyl)methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione
CID 170913241
4-[(3-methylphenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione
CID 171340585
(4E)-4-[(4-fluorophenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione
CID 170912994
4-[(4-methoxyphenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione
CID 171340582
methyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate
CID 4603071
(5Z)-3-cyclohexyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2296211
(5Z)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
CID 17045291
(3Z)-2-(4-methylphenyl)-3-(trimethylsilylmethylidene)isoindol-1-one
CID 177436247
methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate
CID 94833367
2-[4-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 59128028
(5Z)-3-phenyl-2-phenylimino-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2248748
(5Z)-2-methyl-3-propyl-5-[[2-(trifluoromethyl)phenyl]methylidene]imidazol-4-one
CID 177449662

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione?
The IUPAC name of 2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione (CID 171340608) is 2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione.
What is the SMILES notation for 2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione?
The canonical SMILES for 2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione is Cc1ccc(N2C(=O)C(=Cc3ccccc3C(F)(F)F)C3(CCCCO3)C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione?
The InChIKey is KWPYTWXTZPTWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3/c1-15-8-10-17(11-9-15)27-20(28)19(22(21(27)29)12-4-5-13-30-22)14-16-6-2-3-7-18(16)23(24,25)26/h2-3,6-11,14H,4-5,12-13H2,1H3.
What are the key properties of 2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione?
2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione has a molecular weight of 415.41 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione is sourced from PubChem (CID 171340608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).