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

C22H20ClNO3 — CID 170913241

IUPAC(4E)-2-(4-chlorophenyl)-4-[(4-methylphenyl)methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione
SMILESCc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=O)C23CCCCO3)cc1
InChIInChI=1S/C22H20ClNO3/c1-15-4-6-16(7-5-15)14-19-20(25)24(18-10-8-17(23)9-11-18)21(26)22(19)12-2-3-13-27-22/h4-11,14H,2-3,12-13H2,1H3/b19-14-
InChIKeyDFHXQTSBWIBRSO-RGEXLXHISA-N
MW381.86 g/mol
LogP4.54
Rot. Bonds2

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

(4E)-2-(4-chlorophenyl)-4-[(4-methylphenyl)methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione (PubChem CID 170913241) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is (4E)-2-(4-chlorophenyl)-4-[(4-methylphenyl)methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione.

Molecular Properties

Compound Name(4E)-2-(4-chlorophenyl)-4-[(4-methylphenyl)methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione
PubChem CID170913241
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Name(4E)-2-(4-chlorophenyl)-4-[(4-methylphenyl)methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione
SMILESCc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=O)C23CCCCO3)cc1
InChIInChI=1S/C22H20ClNO3/c1-15-4-6-16(7-5-15)14-19-20(25)24(18-10-8-17(23)9-11-18)21(26)22(19)12-2-3-13-27-22/h4-11,14H,2-3,12-13H2,1H3/b19-14-
InChIKeyDFHXQTSBWIBRSO-RGEXLXHISA-N
XLogP4.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.54
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

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
2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione
CID 171340608
3-(4-chlorophenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;methane
CID 143728934
(1S,2R,6S,7R,8S,10R)-9-[(4-chlorophenyl)methylidene]-4-(4-methylphenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 102134276
(2R,5E)-2-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 40850940
(5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2201904
(3Z)-2-(4-methylphenyl)-3-(trimethylsilylmethylidene)isoindol-1-one
CID 177436247
3-(4-chlorophenyl)-1-methyl-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 14639021
1-(4-chlorophenyl)-3-(4-methylphenyl)imidazolidine-2,4-dione
CID 60837458
(5E)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1487296
3-(4-chlorophenyl)-5,5-diethyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 145417028

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-chlorophenyl)-4-[(4-methylphenyl)methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione?
The IUPAC name of (4E)-2-(4-chlorophenyl)-4-[(4-methylphenyl)methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione (CID 170913241) is (4E)-2-(4-chlorophenyl)-4-[(4-methylphenyl)methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione.
What is the SMILES notation for (4E)-2-(4-chlorophenyl)-4-[(4-methylphenyl)methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione?
The canonical SMILES for (4E)-2-(4-chlorophenyl)-4-[(4-methylphenyl)methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione is Cc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=O)C23CCCCO3)cc1.
What is the InChIKey of (4E)-2-(4-chlorophenyl)-4-[(4-methylphenyl)methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione?
The InChIKey is DFHXQTSBWIBRSO-RGEXLXHISA-N. The full InChI is InChI=1S/C22H20ClNO3/c1-15-4-6-16(7-5-15)14-19-20(25)24(18-10-8-17(23)9-11-18)21(26)22(19)12-2-3-13-27-22/h4-11,14H,2-3,12-13H2,1H3/b19-14-.
What are the key properties of (4E)-2-(4-chlorophenyl)-4-[(4-methylphenyl)methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione?
(4E)-2-(4-chlorophenyl)-4-[(4-methylphenyl)methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione has a molecular weight of 381.86 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-chlorophenyl)-4-[(4-methylphenyl)methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione is sourced from PubChem (CID 170913241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).