3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one

C24H28N2O4 — CID 170908195

IUPAC3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2cccc(/N=C/C3=C(O)CC(C)(C)CC3=O)c2)=C(O)C1
InChIInChI=1S/C24H28N2O4/c1-23(2)9-19(27)17(20(28)10-23)13-25-15-6-5-7-16(8-15)26-14-18-21(29)11-24(3,4)12-22(18)30/h5-8,13-14,27,29H,9-12H2,1-4H3/b25-13+,26-14+
InChIKeyPGRAMSGWXCSFOF-BKHCZYBLSA-N
MW408.50 g/mol
LogP5.49
Rot. Bonds4

About 3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 170908195) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID170908195
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2cccc(/N=C/C3=C(O)CC(C)(C)CC3=O)c2)=C(O)C1
InChIInChI=1S/C24H28N2O4/c1-23(2)9-19(27)17(20(28)10-23)13-25-15-6-5-7-16(8-15)26-14-18-21(29)11-24(3,4)12-22(18)30/h5-8,13-14,27,29H,9-12H2,1-4H3/b25-13+,26-14+
InChIKeyPGRAMSGWXCSFOF-BKHCZYBLSA-N
XLogP5.49
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135492765
2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135457773
3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135678181
2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135591453
3-hydroxy-5,5-dimethyl-2-[(2-methylsulfanylphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135441970
3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid
CID 135465739
2-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]anilino]-4,4-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 135400793
3-hydroxy-5,5-dimethyl-2-[(2-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135458971
3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135659940
3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one
CID 135401638
2-[(2-amino-4-benzoylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 170908194
3-hydroxy-5,5-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]cyclohex-2-en-1-one
CID 154752600

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (CID 170908195) is 3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/c2cccc(/N=C/C3=C(O)CC(C)(C)CC3=O)c2)=C(O)C1.
What is the InChIKey of 3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is PGRAMSGWXCSFOF-BKHCZYBLSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-23(2)9-19(27)17(20(28)10-23)13-25-15-6-5-7-16(8-15)26-14-18-21(29)11-24(3,4)12-22(18)30/h5-8,13-14,27,29H,9-12H2,1-4H3/b25-13+,26-14+.
What are the key properties of 3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 408.50 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 170908195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).