3-[5-(4-chlorophenyl)-2-methylphenyl]-8-ethyl-4-hydroxyspiro[4.5]dec-3-en-2-one

C25H27ClO2 — CID 67374915

IUPAC3-[5-(4-chlorophenyl)-2-methylphenyl]-8-ethyl-4-hydroxyspiro[4.5]dec-3-en-2-one
SMILESCCC1CCC2(CC1)CC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIInChI=1S/C25H27ClO2/c1-3-17-10-12-25(13-11-17)15-22(27)23(24(25)28)21-14-19(5-4-16(21)2)18-6-8-20(26)9-7-18/h4-9,14,17,28H,3,10-13,15H2,1-2H3
InChIKeyMPIJPVXLABSXTE-UHFFFAOYSA-N
MW394.94 g/mol
LogP7.14
Rot. Bonds3

About 3-[5-(4-chlorophenyl)-2-methylphenyl]-8-ethyl-4-hydroxyspiro[4.5]dec-3-en-2-one

3-[5-(4-chlorophenyl)-2-methylphenyl]-8-ethyl-4-hydroxyspiro[4.5]dec-3-en-2-one (PubChem CID 67374915) has the molecular formula C25H27ClO2 and a molecular weight of 394.94 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-2-methylphenyl]-8-ethyl-4-hydroxyspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-2-methylphenyl]-8-ethyl-4-hydroxyspiro[4.5]dec-3-en-2-one
PubChem CID67374915
Molecular FormulaC25H27ClO2
Molecular Weight394.94 g/mol
Exact Mass394.17
IUPAC Name3-[5-(4-chlorophenyl)-2-methylphenyl]-8-ethyl-4-hydroxyspiro[4.5]dec-3-en-2-one
SMILESCCC1CCC2(CC1)CC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIInChI=1S/C25H27ClO2/c1-3-17-10-12-25(13-11-17)15-22(27)23(24(25)28)21-14-19(5-4-16(21)2)18-6-8-20(26)9-7-18/h4-9,14,17,28H,3,10-13,15H2,1-2H3
InChIKeyMPIJPVXLABSXTE-UHFFFAOYSA-N
XLogP7.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.94
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-8-ethyl-4-hydroxyspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-8-ethyl-4-hydroxyspiro[4.5]dec-3-en-2-one (CID 67374915) is 3-[5-(4-chlorophenyl)-2-methylphenyl]-8-ethyl-4-hydroxyspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-2-methylphenyl]-8-ethyl-4-hydroxyspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-2-methylphenyl]-8-ethyl-4-hydroxyspiro[4.5]dec-3-en-2-one is CCC1CCC2(CC1)CC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O.
What is the InChIKey of 3-[5-(4-chlorophenyl)-2-methylphenyl]-8-ethyl-4-hydroxyspiro[4.5]dec-3-en-2-one?
The InChIKey is MPIJPVXLABSXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClO2/c1-3-17-10-12-25(13-11-17)15-22(27)23(24(25)28)21-14-19(5-4-16(21)2)18-6-8-20(26)9-7-18/h4-9,14,17,28H,3,10-13,15H2,1-2H3.
What are the key properties of 3-[5-(4-chlorophenyl)-2-methylphenyl]-8-ethyl-4-hydroxyspiro[4.5]dec-3-en-2-one?
3-[5-(4-chlorophenyl)-2-methylphenyl]-8-ethyl-4-hydroxyspiro[4.5]dec-3-en-2-one has a molecular weight of 394.94 g/mol, XLogP of 7.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-2-methylphenyl]-8-ethyl-4-hydroxyspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67374915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).