(4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione

C23H25F3O4 — CID 18721499

IUPAC(4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione
SMILESCC(C)=C(C)c1c(C(F)(F)F)ccc(/C(O)=C2/C(=O)C(C)C(=O)C(C)(C)C2=O)c1C
InChIInChI=1S/C23H25F3O4/c1-10(2)11(3)16-12(4)14(8-9-15(16)23(24,25)26)19(28)17-18(27)13(5)20(29)22(6,7)21(17)30/h8-9,13,28H,1-7H3/b19-17+
InChIKeyZGQFWGKYACACMN-HTXNQAPBSA-N
MW422.44 g/mol
LogP5.48
Rot. Bonds2

About (4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione

(4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione (PubChem CID 18721499) has the molecular formula C23H25F3O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is (4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione
PubChem CID18721499
Molecular FormulaC23H25F3O4
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name(4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione
SMILESCC(C)=C(C)c1c(C(F)(F)F)ccc(/C(O)=C2/C(=O)C(C)C(=O)C(C)(C)C2=O)c1C
InChIInChI=1S/C23H25F3O4/c1-10(2)11(3)16-12(4)14(8-9-15(16)23(24,25)26)19(28)17-18(27)13(5)20(29)22(6,7)21(17)30/h8-9,13,28H,1-7H3/b19-17+
InChIKeyZGQFWGKYACACMN-HTXNQAPBSA-N
XLogP5.48
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione?
The IUPAC name of (4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione (CID 18721499) is (4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione.
What is the SMILES notation for (4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione?
The canonical SMILES for (4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione is CC(C)=C(C)c1c(C(F)(F)F)ccc(/C(O)=C2/C(=O)C(C)C(=O)C(C)(C)C2=O)c1C.
What is the InChIKey of (4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione?
The InChIKey is ZGQFWGKYACACMN-HTXNQAPBSA-N. The full InChI is InChI=1S/C23H25F3O4/c1-10(2)11(3)16-12(4)14(8-9-15(16)23(24,25)26)19(28)17-18(27)13(5)20(29)22(6,7)21(17)30/h8-9,13,28H,1-7H3/b19-17+.
What are the key properties of (4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione?
(4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione has a molecular weight of 422.44 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-(trifluoromethyl)phenyl]methylidene]-2,2,6-trimethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 18721499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).