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

C19H15F3O4 — CID 10594917

IUPAC3,4-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCc3cccc(OC(F)(F)F)c3)cc2oc1=O
InChIInChI=1S/C19H15F3O4/c1-11-12(2)18(23)25-17-9-14(6-7-16(11)17)24-10-13-4-3-5-15(8-13)26-19(20,21)22/h3-9H,10H2,1-2H3
InChIKeyNNYJYLXVTQSZGF-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.89
Rot. Bonds4

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

3,4-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one (PubChem CID 10594917) has the molecular formula C19H15F3O4 and a molecular weight of 364.32 g/mol. Its IUPAC name is 3,4-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one.

Molecular Properties

Compound Name3,4-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one
PubChem CID10594917
Molecular FormulaC19H15F3O4
Molecular Weight364.32 g/mol
Exact Mass364.09
IUPAC Name3,4-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCc3cccc(OC(F)(F)F)c3)cc2oc1=O
InChIInChI=1S/C19H15F3O4/c1-11-12(2)18(23)25-17-9-14(6-7-16(11)17)24-10-13-4-3-5-15(8-13)26-19(20,21)22/h3-9H,10H2,1-2H3
InChIKeyNNYJYLXVTQSZGF-UHFFFAOYSA-N
XLogP4.89
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one?
The IUPAC name of 3,4-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one (CID 10594917) is 3,4-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one.
What is the SMILES notation for 3,4-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one?
The canonical SMILES for 3,4-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one is Cc1c(C)c2ccc(OCc3cccc(OC(F)(F)F)c3)cc2oc1=O.
What is the InChIKey of 3,4-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one?
The InChIKey is NNYJYLXVTQSZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O4/c1-11-12(2)18(23)25-17-9-14(6-7-16(11)17)24-10-13-4-3-5-15(8-13)26-19(20,21)22/h3-9H,10H2,1-2H3.
What are the key properties of 3,4-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one?
3,4-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one has a molecular weight of 364.32 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methoxy]chromen-2-one is sourced from PubChem (CID 10594917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).