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

C25H28ClNO4 — CID 71492563

IUPAC3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOCC1(OC)CCC2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIInChI=1S/C25H28ClNO4/c1-16-4-5-18(17-6-8-19(26)9-7-17)14-20(16)21-22(28)25(27-23(21)29)12-10-24(31-3,11-13-25)15-30-2/h4-9,14,28H,10-13,15H2,1-3H3,(H,27,29)
InChIKeyUXFQAQYZDQWZHD-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.06
Rot. Bonds5

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

3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 71492563) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID71492563
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOCC1(OC)CCC2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIInChI=1S/C25H28ClNO4/c1-16-4-5-18(17-6-8-19(26)9-7-17)14-20(16)21-22(28)25(27-23(21)29)12-10-24(31-3,11-13-25)15-30-2/h4-9,14,28H,10-13,15H2,1-3H3,(H,27,29)
InChIKeyUXFQAQYZDQWZHD-UHFFFAOYSA-N
XLogP5.06
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 71492563) is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-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-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one is COCC1(OC)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-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is UXFQAQYZDQWZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-16-4-5-18(17-6-8-19(26)9-7-17)14-20(16)21-22(28)25(27-23(21)29)12-10-24(31-3,11-13-25)15-30-2/h4-9,14,28H,10-13,15H2,1-3H3,(H,27,29).
What are the key properties of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one?
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 441.96 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 71492563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).