3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one

C20H17F3O4 — CID 145263250

IUPAC3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one
SMILESCC(C)=O.Cc1ccc2cc(-c3ccc(O)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C17H11F3O3.C3H6O/c1-9-2-3-10-7-13(16(22)23-15(10)6-9)12-5-4-11(21)8-14(12)17(18,19)20;1-3(2)4/h2-8,21H,1H3;1-2H3
InChIKeyOLQYIHVJBYNUPX-UHFFFAOYSA-N
MW378.35 g/mol
LogP5.09
Rot. Bonds1

About 3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one

3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one (PubChem CID 145263250) has the molecular formula C20H17F3O4 and a molecular weight of 378.35 g/mol. Its IUPAC name is 3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one.

Molecular Properties

Compound Name3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one
PubChem CID145263250
Molecular FormulaC20H17F3O4
Molecular Weight378.35 g/mol
Exact Mass378.11
IUPAC Name3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one
SMILESCC(C)=O.Cc1ccc2cc(-c3ccc(O)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C17H11F3O3.C3H6O/c1-9-2-3-10-7-13(16(22)23-15(10)6-9)12-5-4-11(21)8-14(12)17(18,19)20;1-3(2)4/h2-8,21H,1H3;1-2H3
InChIKeyOLQYIHVJBYNUPX-UHFFFAOYSA-N
XLogP5.09
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.35
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one 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 3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one?
The IUPAC name of 3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one (CID 145263250) is 3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one.
What is the SMILES notation for 3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one?
The canonical SMILES for 3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one is CC(C)=O.Cc1ccc2cc(-c3ccc(O)cc3C(F)(F)F)c(=O)oc2c1.
What is the InChIKey of 3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one?
The InChIKey is OLQYIHVJBYNUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O3.C3H6O/c1-9-2-3-10-7-13(16(22)23-15(10)6-9)12-5-4-11(21)8-14(12)17(18,19)20;1-3(2)4/h2-8,21H,1H3;1-2H3.
What are the key properties of 3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one?
3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one has a molecular weight of 378.35 g/mol, XLogP of 5.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-2-(trifluoromethyl)phenyl]-7-methylchromen-2-one;propan-2-one is sourced from PubChem (CID 145263250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).