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

C23H24ClNO3 — CID 59614606

IUPAC3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1CCC2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIInChI=1S/C23H24ClNO3/c1-14-3-4-16(15-5-7-17(24)8-6-15)13-19(14)20-21(26)23(25-22(20)27)11-9-18(28-2)10-12-23/h3-8,13,18,26H,9-12H2,1-2H3,(H,25,27)
InChIKeyZPLUJZWJCUOLNC-UHFFFAOYSA-N
MW397.90 g/mol
LogP5.04
Rot. Bonds3

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

3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 59614606) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID59614606
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOC1CCC2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIInChI=1S/C23H24ClNO3/c1-14-3-4-16(15-5-7-17(24)8-6-15)13-19(14)20-21(26)23(25-22(20)27)11-9-18(28-2)10-12-23/h3-8,13,18,26H,9-12H2,1-2H3,(H,25,27)
InChIKeyZPLUJZWJCUOLNC-UHFFFAOYSA-N
XLogP5.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.04
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-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one (CID 59614606) is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-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-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one is COC1CCC2(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-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is ZPLUJZWJCUOLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-14-3-4-16(15-5-7-17(24)8-6-15)13-19(14)20-21(26)23(25-22(20)27)11-9-18(28-2)10-12-23/h3-8,13,18,26H,9-12H2,1-2H3,(H,25,27).
What are the key properties of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one?
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 397.90 g/mol, XLogP of 5.04, 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-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 59614606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).