3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one

C24H23ClF3NO3 — CID 71492561

IUPAC3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1(C(F)(F)F)CCC2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIInChI=1S/C24H23ClF3NO3/c1-14-3-4-16(15-5-7-17(25)8-6-15)13-18(14)19-20(30)22(29-21(19)31)9-11-23(32-2,12-10-22)24(26,27)28/h3-8,13,30H,9-12H2,1-2H3,(H,29,31)
InChIKeyWWNQMNAOMGKWKD-UHFFFAOYSA-N
MW465.90 g/mol
LogP5.97
Rot. Bonds3

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

3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 71492561) has the molecular formula C24H23ClF3NO3 and a molecular weight of 465.90 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID71492561
Molecular FormulaC24H23ClF3NO3
Molecular Weight465.90 g/mol
Exact Mass465.13
IUPAC Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1(C(F)(F)F)CCC2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIInChI=1S/C24H23ClF3NO3/c1-14-3-4-16(15-5-7-17(25)8-6-15)13-18(14)19-20(30)22(29-21(19)31)9-11-23(32-2,12-10-22)24(26,27)28/h3-8,13,30H,9-12H2,1-2H3,(H,29,31)
InChIKeyWWNQMNAOMGKWKD-UHFFFAOYSA-N
XLogP5.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.90
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 71492561) is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is COC1(C(F)(F)F)CCC2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O.
What is the InChIKey of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is WWNQMNAOMGKWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3NO3/c1-14-3-4-16(15-5-7-17(25)8-6-15)13-18(14)19-20(30)22(29-21(19)31)9-11-23(32-2,12-10-22)24(26,27)28/h3-8,13,30H,9-12H2,1-2H3,(H,29,31).
What are the key properties of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 465.90 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 71492561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).