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

C24H26ClNO2 — CID 67375946

IUPAC3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8,8-dimethyl-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2(CCC(C)(C)CC2)NC1=O
InChIInChI=1S/C24H26ClNO2/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(2,3)11-13-24/h4-9,14,27H,10-13H2,1-3H3,(H,26,28)
InChIKeyQJVSLSRTLUFVHU-UHFFFAOYSA-N
MW395.93 g/mol
LogP6.05
Rot. Bonds2

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

3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8,8-dimethyl-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 67375946) has the molecular formula C24H26ClNO2 and a molecular weight of 395.93 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8,8-dimethyl-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8,8-dimethyl-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID67375946
Molecular FormulaC24H26ClNO2
Molecular Weight395.93 g/mol
Exact Mass395.17
IUPAC Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8,8-dimethyl-1-azaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2(CCC(C)(C)CC2)NC1=O
InChIInChI=1S/C24H26ClNO2/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(2,3)11-13-24/h4-9,14,27H,10-13H2,1-3H3,(H,26,28)
InChIKeyQJVSLSRTLUFVHU-UHFFFAOYSA-N
XLogP6.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8,8-dimethyl-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8,8-dimethyl-1-azaspiro[4.5]dec-3-en-2-one (CID 67375946) is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8,8-dimethyl-1-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8,8-dimethyl-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8,8-dimethyl-1-azaspiro[4.5]dec-3-en-2-one is Cc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2(CCC(C)(C)CC2)NC1=O.
What is the InChIKey of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8,8-dimethyl-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is QJVSLSRTLUFVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO2/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(2,3)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-8,8-dimethyl-1-azaspiro[4.5]dec-3-en-2-one?
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8,8-dimethyl-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 395.93 g/mol, XLogP of 6.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8,8-dimethyl-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67375946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).