3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one

C21H21NO3 — CID 135678181

IUPAC3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2ccc(Oc3ccccc3)cc2)=C(O)C1
InChIInChI=1S/C21H21NO3/c1-21(2)12-19(23)18(20(24)13-21)14-22-15-8-10-17(11-9-15)25-16-6-4-3-5-7-16/h3-11,14,23H,12-13H2,1-2H3/b22-14+
InChIKeyXPYXSVOWIMOXBS-HYARGMPZSA-N
MW335.40 g/mol
LogP5.38
Rot. Bonds4

About 3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one

3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one (PubChem CID 135678181) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
PubChem CID135678181
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2ccc(Oc3ccccc3)cc2)=C(O)C1
InChIInChI=1S/C21H21NO3/c1-21(2)12-19(23)18(20(24)13-21)14-22-15-8-10-17(11-9-15)25-16-6-4-3-5-7-16/h3-11,14,23H,12-13H2,1-2H3/b22-14+
InChIKeyXPYXSVOWIMOXBS-HYARGMPZSA-N
XLogP5.38
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.40
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one (CID 135678181) is 3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/c2ccc(Oc3ccccc3)cc2)=C(O)C1.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one?
The InChIKey is XPYXSVOWIMOXBS-HYARGMPZSA-N. The full InChI is InChI=1S/C21H21NO3/c1-21(2)12-19(23)18(20(24)13-21)14-22-15-8-10-17(11-9-15)25-16-6-4-3-5-7-16/h3-11,14,23H,12-13H2,1-2H3/b22-14+.
What are the key properties of 3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one?
3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one has a molecular weight of 335.40 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135678181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).