3-[4-(difluoromethyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

C18H21F2NO4 — CID 66797760

IUPAC3-[4-(difluoromethyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)OC(=O)C(c1c(C)cc(C(F)F)cc1C)=C2O
InChIInChI=1S/C18H21F2NO4/c1-10-8-12(16(19)20)9-11(2)13(10)14-15(22)18(25-17(14)23)4-6-21(24-3)7-5-18/h8-9,16,22H,4-7H2,1-3H3
InChIKeyUIUQVHBDIPVBJN-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.46
Rot. Bonds3

About 3-[4-(difluoromethyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

3-[4-(difluoromethyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 66797760) has the molecular formula C18H21F2NO4 and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[4-(difluoromethyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID66797760
Molecular FormulaC18H21F2NO4
Molecular Weight353.37 g/mol
Exact Mass353.14
IUPAC Name3-[4-(difluoromethyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCON1CCC2(CC1)OC(=O)C(c1c(C)cc(C(F)F)cc1C)=C2O
InChIInChI=1S/C18H21F2NO4/c1-10-8-12(16(19)20)9-11(2)13(10)14-15(22)18(25-17(14)23)4-6-21(24-3)7-5-18/h8-9,16,22H,4-7H2,1-3H3
InChIKeyUIUQVHBDIPVBJN-UHFFFAOYSA-N
XLogP3.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[4-(difluoromethyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 66797760) is 3-[4-(difluoromethyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[4-(difluoromethyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[4-(difluoromethyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is CON1CCC2(CC1)OC(=O)C(c1c(C)cc(C(F)F)cc1C)=C2O.
What is the InChIKey of 3-[4-(difluoromethyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is UIUQVHBDIPVBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO4/c1-10-8-12(16(19)20)9-11(2)13(10)14-15(22)18(25-17(14)23)4-6-21(24-3)7-5-18/h8-9,16,22H,4-7H2,1-3H3.
What are the key properties of 3-[4-(difluoromethyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
3-[4-(difluoromethyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 353.37 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethyl)-2,6-dimethylphenyl]-4-hydroxy-8-methoxy-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 66797760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).