4-hydroxy-8-methoxy-3-[2-methyl-5-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

C17H18F3NO4 — CID 67818814

IUPAC4-hydroxy-8-methoxy-3-[2-methyl-5-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)OC(=O)C(c1cc(C(F)(F)F)ccc1C)=C2O
InChIInChI=1S/C17H18F3NO4/c1-10-3-4-11(17(18,19)20)9-12(10)13-14(22)16(25-15(13)23)5-7-21(24-2)8-6-16/h3-4,9,22H,5-8H2,1-2H3
InChIKeyCAOVRXJVYWOQQT-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.24
Rot. Bonds2

About 4-hydroxy-8-methoxy-3-[2-methyl-5-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

4-hydroxy-8-methoxy-3-[2-methyl-5-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 67818814) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is 4-hydroxy-8-methoxy-3-[2-methyl-5-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-8-methoxy-3-[2-methyl-5-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID67818814
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name4-hydroxy-8-methoxy-3-[2-methyl-5-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)OC(=O)C(c1cc(C(F)(F)F)ccc1C)=C2O
InChIInChI=1S/C17H18F3NO4/c1-10-3-4-11(17(18,19)20)9-12(10)13-14(22)16(25-15(13)23)5-7-21(24-2)8-6-16/h3-4,9,22H,5-8H2,1-2H3
InChIKeyCAOVRXJVYWOQQT-UHFFFAOYSA-N
XLogP3.24
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-methoxy-3-[2-methyl-5-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-hydroxy-8-methoxy-3-[2-methyl-5-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 67818814) is 4-hydroxy-8-methoxy-3-[2-methyl-5-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-hydroxy-8-methoxy-3-[2-methyl-5-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-hydroxy-8-methoxy-3-[2-methyl-5-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is CON1CCC2(CC1)OC(=O)C(c1cc(C(F)(F)F)ccc1C)=C2O.
What is the InChIKey of 4-hydroxy-8-methoxy-3-[2-methyl-5-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is CAOVRXJVYWOQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4/c1-10-3-4-11(17(18,19)20)9-12(10)13-14(22)16(25-15(13)23)5-7-21(24-2)8-6-16/h3-4,9,22H,5-8H2,1-2H3.
What are the key properties of 4-hydroxy-8-methoxy-3-[2-methyl-5-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
4-hydroxy-8-methoxy-3-[2-methyl-5-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 357.33 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-methoxy-3-[2-methyl-5-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67818814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).