[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate

C25H25ClFNO4 — CID 58545468

IUPAC[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2Cl)C(=O)NC12CCOCC2
InChIInChI=1S/C25H25ClFNO4/c1-24(2,3)23(30)32-21-20(22(29)28-25(21)10-12-31-13-11-25)18-14-16(6-9-19(18)26)15-4-7-17(27)8-5-15/h4-9,14H,10-13H2,1-3H3,(H,28,29)
InChIKeyWXLQGJLYWHNYSE-UHFFFAOYSA-N
MW457.93 g/mol
LogP5.13
Rot. Bonds3

About [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate

[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate (PubChem CID 58545468) has the molecular formula C25H25ClFNO4 and a molecular weight of 457.93 g/mol. Its IUPAC name is [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
PubChem CID58545468
Molecular FormulaC25H25ClFNO4
Molecular Weight457.93 g/mol
Exact Mass457.15
IUPAC Name[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2Cl)C(=O)NC12CCOCC2
InChIInChI=1S/C25H25ClFNO4/c1-24(2,3)23(30)32-21-20(22(29)28-25(21)10-12-31-13-11-25)18-14-16(6-9-19(18)26)15-4-7-17(27)8-5-15/h4-9,14H,10-13H2,1-3H3,(H,28,29)
InChIKeyWXLQGJLYWHNYSE-UHFFFAOYSA-N
XLogP5.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.93
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate (CID 58545468) is [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2Cl)C(=O)NC12CCOCC2.
What is the InChIKey of [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
The InChIKey is WXLQGJLYWHNYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFNO4/c1-24(2,3)23(30)32-21-20(22(29)28-25(21)10-12-31-13-11-25)18-14-16(6-9-19(18)26)15-4-7-17(27)8-5-15/h4-9,14H,10-13H2,1-3H3,(H,28,29).
What are the key properties of [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate?
[3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate has a molecular weight of 457.93 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-5-(4-fluorophenyl)phenyl]-2-oxo-8-oxa-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58545468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).