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

C24H22ClF4NO3 — CID 71492562

IUPAC3-[5-(4-chloro-3-fluorophenyl)-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)c(F)c3)ccc1C)=C2O
InChIInChI=1S/C24H22ClF4NO3/c1-13-3-4-14(15-5-6-17(25)18(26)12-15)11-16(13)19-20(31)22(30-21(19)32)7-9-23(33-2,10-8-22)24(27,28)29/h3-6,11-12,31H,7-10H2,1-2H3,(H,30,32)
InChIKeyYXQJEEBQFDIEBP-UHFFFAOYSA-N
MW483.89 g/mol
LogP6.11
Rot. Bonds3

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

3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 71492562) has the molecular formula C24H22ClF4NO3 and a molecular weight of 483.89 g/mol. Its IUPAC name is 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID71492562
Molecular FormulaC24H22ClF4NO3
Molecular Weight483.89 g/mol
Exact Mass483.12
IUPAC Name3-[5-(4-chloro-3-fluorophenyl)-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)c(F)c3)ccc1C)=C2O
InChIInChI=1S/C24H22ClF4NO3/c1-13-3-4-14(15-5-6-17(25)18(26)12-15)11-16(13)19-20(31)22(30-21(19)32)7-9-23(33-2,10-8-22)24(27,28)29/h3-6,11-12,31H,7-10H2,1-2H3,(H,30,32)
InChIKeyYXQJEEBQFDIEBP-UHFFFAOYSA-N
XLogP6.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.89
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 71492562) is 3-[5-(4-chloro-3-fluorophenyl)-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-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-(4-chloro-3-fluorophenyl)-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)c(F)c3)ccc1C)=C2O.
What is the InChIKey of 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is YXQJEEBQFDIEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF4NO3/c1-13-3-4-14(15-5-6-17(25)18(26)12-15)11-16(13)19-20(31)22(30-21(19)32)7-9-23(33-2,10-8-22)24(27,28)29/h3-6,11-12,31H,7-10H2,1-2H3,(H,30,32).
What are the key properties of 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one?
3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 483.89 g/mol, XLogP of 6.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(trifluoromethyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 71492562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).