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

C24H25ClFNO3 — CID 67374384

IUPAC3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOCC1CCC2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)c(F)c3)ccc1C)=C2O
InChIInChI=1S/C24H25ClFNO3/c1-14-3-4-16(17-5-6-19(25)20(26)12-17)11-18(14)21-22(28)24(27-23(21)29)9-7-15(8-10-24)13-30-2/h3-6,11-12,15,28H,7-10,13H2,1-2H3,(H,27,29)
InChIKeyUGYATGYCVQZHQW-UHFFFAOYSA-N
MW429.92 g/mol
LogP5.43
Rot. Bonds4

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

3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one (PubChem CID 67374384) has the molecular formula C24H25ClFNO3 and a molecular weight of 429.92 g/mol. Its IUPAC name is 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one
PubChem CID67374384
Molecular FormulaC24H25ClFNO3
Molecular Weight429.92 g/mol
Exact Mass429.15
IUPAC Name3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one
SMILESCOCC1CCC2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)c(F)c3)ccc1C)=C2O
InChIInChI=1S/C24H25ClFNO3/c1-14-3-4-16(17-5-6-19(25)20(26)12-17)11-18(14)21-22(28)24(27-23(21)29)9-7-15(8-10-24)13-30-2/h3-6,11-12,15,28H,7-10,13H2,1-2H3,(H,27,29)
InChIKeyUGYATGYCVQZHQW-UHFFFAOYSA-N
XLogP5.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.92
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-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one (CID 67374384) is 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(methoxymethyl)-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-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one is COCC1CCC2(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-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is UGYATGYCVQZHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFNO3/c1-14-3-4-16(17-5-6-19(25)20(26)12-17)11-18(14)21-22(28)24(27-23(21)29)9-7-15(8-10-24)13-30-2/h3-6,11-12,15,28H,7-10,13H2,1-2H3,(H,27,29).
What are the key properties of 3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one?
3-[5-(4-chloro-3-fluorophenyl)-2-methylphenyl]-4-hydroxy-8-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 429.92 g/mol, XLogP of 5.43, 4 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-(methoxymethyl)-1-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67374384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).