6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one

C19H15F3O3 — CID 7467569

IUPAC6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(COc3ccc(C(F)(F)F)cc3)c2cc1C
InChIInChI=1S/C19H15F3O3/c1-11-7-16-13(9-18(23)25-17(16)8-12(11)2)10-24-15-5-3-14(4-6-15)19(20,21)22/h3-9H,10H2,1-2H3
InChIKeyVUPOAXJKKYLOHY-UHFFFAOYSA-N
MW348.32 g/mol
LogP5.01
Rot. Bonds3

About 6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one

6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one (PubChem CID 7467569) has the molecular formula C19H15F3O3 and a molecular weight of 348.32 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one
PubChem CID7467569
Molecular FormulaC19H15F3O3
Molecular Weight348.32 g/mol
Exact Mass348.10
IUPAC Name6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(COc3ccc(C(F)(F)F)cc3)c2cc1C
InChIInChI=1S/C19H15F3O3/c1-11-7-16-13(9-18(23)25-17(16)8-12(11)2)10-24-15-5-3-14(4-6-15)19(20,21)22/h3-9H,10H2,1-2H3
InChIKeyVUPOAXJKKYLOHY-UHFFFAOYSA-N
XLogP5.01
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.32
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one
CID 7858868
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013797
4-[[2-(2-methoxyethoxy)-5-(trifluoromethyl)anilino]methyl]-6,7-dimethylchromen-2-one
CID 112800294
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7840609
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931369
6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
CID 7832785
7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one
CID 51174545
2-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-4-propoxybenzaldehyde
CID 7960443
4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4043101
6,7-dimethyl-4-[[2-(4-methylphenoxy)ethylamino]methyl]chromen-2-one
CID 9256827
4-[[2-(4-ethoxyphenoxy)ethylamino]methyl]-6,7-dimethylchromen-2-one
CID 9436672
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one (CID 7467569) is 6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one is Cc1cc2oc(=O)cc(COc3ccc(C(F)(F)F)cc3)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one?
The InChIKey is VUPOAXJKKYLOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3/c1-11-7-16-13(9-18(23)25-17(16)8-12(11)2)10-24-15-5-3-14(4-6-15)19(20,21)22/h3-9H,10H2,1-2H3.
What are the key properties of 6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one?
6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one has a molecular weight of 348.32 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one is sourced from PubChem (CID 7467569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).