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

C24H26ClNO3 — CID 90414983

IUPAC3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1(C)CCC2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIInChI=1S/C24H26ClNO3/c1-15-4-5-17(16-6-8-18(25)9-7-16)14-19(15)20-21(27)24(26-22(20)28)12-10-23(2,29-3)11-13-24/h4-9,14,27H,10-13H2,1-3H3,(H,26,28)
InChIKeySTNIRSWFNQJRBJ-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.43
Rot. Bonds3

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

3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 90414983) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID90414983
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1(C)CCC2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIInChI=1S/C24H26ClNO3/c1-15-4-5-17(16-6-8-18(25)9-7-16)14-19(15)20-21(27)24(26-22(20)28)12-10-23(2,29-3)11-13-24/h4-9,14,27H,10-13H2,1-3H3,(H,26,28)
InChIKeySTNIRSWFNQJRBJ-UHFFFAOYSA-N
XLogP5.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.43
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-methyl-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one (CID 90414983) is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-methyl-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-methyl-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one is COC1(C)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-methyl-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is STNIRSWFNQJRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-15-4-5-17(16-6-8-18(25)9-7-16)14-19(15)20-21(27)24(26-22(20)28)12-10-23(2,29-3)11-13-24/h4-9,14,27H,10-13H2,1-3H3,(H,26,28).
What are the key properties of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one?
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 411.93 g/mol, XLogP of 5.43, 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-methyl-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 90414983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).