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

C21H18FNO3 — CID 170912994

IUPAC(4E)-4-[(4-fluorophenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione
SMILESO=C1/C(=C/c2ccc(F)cc2)C2(CCCCO2)C(=O)N1c1ccccc1
InChIInChI=1S/C21H18FNO3/c22-16-10-8-15(9-11-16)14-18-19(24)23(17-6-2-1-3-7-17)20(25)21(18)12-4-5-13-26-21/h1-3,6-11,14H,4-5,12-13H2/b18-14-
InChIKeyKWWURHPTIMFLIN-JXAWBTAJSA-N
MW351.38 g/mol
LogP3.72
Rot. Bonds2

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

(4E)-4-[(4-fluorophenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione (PubChem CID 170912994) has the molecular formula C21H18FNO3 and a molecular weight of 351.38 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-fluorophenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione
PubChem CID170912994
Molecular FormulaC21H18FNO3
Molecular Weight351.38 g/mol
Exact Mass351.13
IUPAC Name(4E)-4-[(4-fluorophenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione
SMILESO=C1/C(=C/c2ccc(F)cc2)C2(CCCCO2)C(=O)N1c1ccccc1
InChIInChI=1S/C21H18FNO3/c22-16-10-8-15(9-11-16)14-18-19(24)23(17-6-2-1-3-7-17)20(25)21(18)12-4-5-13-26-21/h1-3,6-11,14H,4-5,12-13H2/b18-14-
InChIKeyKWWURHPTIMFLIN-JXAWBTAJSA-N
XLogP3.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.72
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-[(4-methoxyphenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione
CID 171340582
4-[(3-methylphenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione
CID 171340585
(4E)-2-(4-chlorophenyl)-4-[(4-methylphenyl)methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione
CID 170913241
2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-6-oxa-2-azaspiro[4.5]decane-1,3-dione
CID 171340608
(4E)-4-[(4-fluorophenyl)methylidene]-3-phenyl-1,3-oxazolidin-2-one
CID 138858087
(5E)-3-phenyl-5-[(4-piperidin-1-ylphenyl)methylidene]imidazolidine-2,4-dione
CID 2177673
5-[(4-fluorophenyl)methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione
CID 2836561
(5Z)-5-[(4-fluorophenyl)methylidene]-1-methyl-3-phenyl-1,3-diazinane-2,4,6-trione
CID 2056044
5-[(4-fluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230094
9-phenyl-7,9-diazaspiro[4.5]decane-8,10-dione
CID 115434500
(3E)-3-[(4-fluorophenyl)methylidene]oxolan-2-one
CID 101127578
(3Z)-3-benzylidene-4-(4-fluorophenyl)-1,5-diphenyl-4H-pyrrolo[3,4-b]pyrrole-2,6-dione
CID 6157896

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorophenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione?
The IUPAC name of (4E)-4-[(4-fluorophenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione (CID 170912994) is (4E)-4-[(4-fluorophenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione.
What is the SMILES notation for (4E)-4-[(4-fluorophenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione?
The canonical SMILES for (4E)-4-[(4-fluorophenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione is O=C1/C(=C/c2ccc(F)cc2)C2(CCCCO2)C(=O)N1c1ccccc1.
What is the InChIKey of (4E)-4-[(4-fluorophenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione?
The InChIKey is KWWURHPTIMFLIN-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H18FNO3/c22-16-10-8-15(9-11-16)14-18-19(24)23(17-6-2-1-3-7-17)20(25)21(18)12-4-5-13-26-21/h1-3,6-11,14H,4-5,12-13H2/b18-14-.
What are the key properties of (4E)-4-[(4-fluorophenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione?
(4E)-4-[(4-fluorophenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione has a molecular weight of 351.38 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorophenyl)methylidene]-2-phenyl-6-oxa-2-azaspiro[4.5]decane-1,3-dione is sourced from PubChem (CID 170912994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).