3,4-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one

C19H15F3O3 — CID 14798398

IUPAC3,4-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2oc1=O
InChIInChI=1S/C19H15F3O3/c1-11-12(2)18(23)25-17-9-15(7-8-16(11)17)24-10-13-3-5-14(6-4-13)19(20,21)22/h3-9H,10H2,1-2H3
InChIKeyVQKCLHCOFRYADD-UHFFFAOYSA-N
MW348.32 g/mol
LogP5.01
Rot. Bonds3

About 3,4-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one

3,4-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one (PubChem CID 14798398) has the molecular formula C19H15F3O3 and a molecular weight of 348.32 g/mol. Its IUPAC name is 3,4-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one.

Molecular Properties

Compound Name3,4-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one
PubChem CID14798398
Molecular FormulaC19H15F3O3
Molecular Weight348.32 g/mol
Exact Mass348.10
IUPAC Name3,4-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2oc1=O
InChIInChI=1S/C19H15F3O3/c1-11-12(2)18(23)25-17-9-15(7-8-16(11)17)24-10-13-3-5-14(6-4-13)19(20,21)22/h3-9H,10H2,1-2H3
InChIKeyVQKCLHCOFRYADD-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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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one?
The IUPAC name of 3,4-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one (CID 14798398) is 3,4-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one.
What is the SMILES notation for 3,4-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one?
The canonical SMILES for 3,4-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one is Cc1c(C)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2oc1=O.
What is the InChIKey of 3,4-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one?
The InChIKey is VQKCLHCOFRYADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3/c1-11-12(2)18(23)25-17-9-15(7-8-16(11)17)24-10-13-3-5-14(6-4-13)19(20,21)22/h3-9H,10H2,1-2H3.
What are the key properties of 3,4-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one?
3,4-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]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 3,4-dimethyl-7-[[4-(trifluoromethyl)phenyl]methoxy]chromen-2-one is sourced from PubChem (CID 14798398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).