3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one

C23H23ClO4 — CID 67374647

IUPAC3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCOC1CCCC2(C1)OC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIInChI=1S/C23H23ClO4/c1-14-5-6-16(15-7-9-17(24)10-8-15)12-19(14)20-21(25)23(28-22(20)26)11-3-4-18(13-23)27-2/h5-10,12,18,25H,3-4,11,13H2,1-2H3
InChIKeyFQVPJXRTOVQQAR-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.47
Rot. Bonds3

About 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one

3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 67374647) has the molecular formula C23H23ClO4 and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID67374647
Molecular FormulaC23H23ClO4
Molecular Weight398.89 g/mol
Exact Mass398.13
IUPAC Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCOC1CCCC2(C1)OC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIInChI=1S/C23H23ClO4/c1-14-5-6-16(15-7-9-17(24)10-8-15)12-19(14)20-21(25)23(28-22(20)26)11-3-4-18(13-23)27-2/h5-10,12,18,25H,3-4,11,13H2,1-2H3
InChIKeyFQVPJXRTOVQQAR-UHFFFAOYSA-N
XLogP5.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.47
H-Bond Donors ≤ 51
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-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one (CID 67374647) is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one is COC1CCCC2(C1)OC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O.
What is the InChIKey of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is FQVPJXRTOVQQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO4/c1-14-5-6-16(15-7-9-17(24)10-8-15)12-19(14)20-21(25)23(28-22(20)26)11-3-4-18(13-23)27-2/h5-10,12,18,25H,3-4,11,13H2,1-2H3.
What are the key properties of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one?
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 398.89 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 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-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67374647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).