1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione

C34H26F6O5 — CID 91590027

IUPAC1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESCCc1ccc(C(=O)CC(=O)c2cccc(C(F)(F)F)c2)cc1.O=C(CC(=O)c1cccc(C(F)(F)F)c1)c1ccc(O)cc1
InChIInChI=1S/C18H15F3O2.C16H11F3O3/c1-2-12-6-8-13(9-7-12)16(22)11-17(23)14-4-3-5-15(10-14)18(19,20)21;17-16(18,19)12-3-1-2-11(8-12)15(22)9-14(21)10-4-6-13(20)7-5-10/h3-10H,2,11H2,1H3;1-8,20H,9H2
InChIKeySQCUGMTWUXFFND-UHFFFAOYSA-N
MW628.57 g/mol
LogP8.59
Rot. Bonds9

About 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione

1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione (PubChem CID 91590027) has the molecular formula C34H26F6O5 and a molecular weight of 628.57 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
PubChem CID91590027
Molecular FormulaC34H26F6O5
Molecular Weight628.57 g/mol
Exact Mass628.17
IUPAC Name1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESCCc1ccc(C(=O)CC(=O)c2cccc(C(F)(F)F)c2)cc1.O=C(CC(=O)c1cccc(C(F)(F)F)c1)c1ccc(O)cc1
InChIInChI=1S/C18H15F3O2.C16H11F3O3/c1-2-12-6-8-13(9-7-12)16(22)11-17(23)14-4-3-5-15(10-14)18(19,20)21;17-16(18,19)12-3-1-2-11(8-12)15(22)9-14(21)10-4-6-13(20)7-5-10/h3-10H,2,11H2,1H3;1-8,20H,9H2
InChIKeySQCUGMTWUXFFND-UHFFFAOYSA-N
XLogP8.59
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.57
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione 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 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione?
The IUPAC name of 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione (CID 91590027) is 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione?
The canonical SMILES for 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione is CCc1ccc(C(=O)CC(=O)c2cccc(C(F)(F)F)c2)cc1.O=C(CC(=O)c1cccc(C(F)(F)F)c1)c1ccc(O)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione?
The InChIKey is SQCUGMTWUXFFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O2.C16H11F3O3/c1-2-12-6-8-13(9-7-12)16(22)11-17(23)14-4-3-5-15(10-14)18(19,20)21;17-16(18,19)12-3-1-2-11(8-12)15(22)9-14(21)10-4-6-13(20)7-5-10/h3-10H,2,11H2,1H3;1-8,20H,9H2.
What are the key properties of 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione?
1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione has a molecular weight of 628.57 g/mol, XLogP of 8.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione is sourced from PubChem (CID 91590027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).