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

C16H16F3NO4 — CID 66797746

IUPAC4-hydroxy-8-methoxy-3-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)OC(=O)C(c1cccc(C(F)(F)F)c1)=C2O
InChIInChI=1S/C16H16F3NO4/c1-23-20-7-5-15(6-8-20)13(21)12(14(22)24-15)10-3-2-4-11(9-10)16(17,18)19/h2-4,9,21H,5-8H2,1H3
InChIKeyQTQPRMRCRQXSRL-UHFFFAOYSA-N
MW343.30 g/mol
LogP2.93
Rot. Bonds2

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

4-hydroxy-8-methoxy-3-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 66797746) has the molecular formula C16H16F3NO4 and a molecular weight of 343.30 g/mol. Its IUPAC name is 4-hydroxy-8-methoxy-3-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-8-methoxy-3-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID66797746
Molecular FormulaC16H16F3NO4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name4-hydroxy-8-methoxy-3-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)OC(=O)C(c1cccc(C(F)(F)F)c1)=C2O
InChIInChI=1S/C16H16F3NO4/c1-23-20-7-5-15(6-8-20)13(21)12(14(22)24-15)10-3-2-4-11(9-10)16(17,18)19/h2-4,9,21H,5-8H2,1H3
InChIKeyQTQPRMRCRQXSRL-UHFFFAOYSA-N
XLogP2.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.93
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-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-hydroxy-8-methoxy-3-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 66797746) is 4-hydroxy-8-methoxy-3-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-hydroxy-8-methoxy-3-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-hydroxy-8-methoxy-3-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is CON1CCC2(CC1)OC(=O)C(c1cccc(C(F)(F)F)c1)=C2O.
What is the InChIKey of 4-hydroxy-8-methoxy-3-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is QTQPRMRCRQXSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO4/c1-23-20-7-5-15(6-8-20)13(21)12(14(22)24-15)10-3-2-4-11(9-10)16(17,18)19/h2-4,9,21H,5-8H2,1H3.
What are the key properties of 4-hydroxy-8-methoxy-3-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
4-hydroxy-8-methoxy-3-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 343.30 g/mol, XLogP of 2.93, 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-[3-(trifluoromethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 66797746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).