3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one

C20H16BrF3O3 — CID 57379959

IUPAC3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one
SMILESCCc1oc2c(C)c(OCc3cccc(C(F)(F)F)c3)ccc2c(=O)c1Br
InChIInChI=1S/C20H16BrF3O3/c1-3-15-17(21)18(25)14-7-8-16(11(2)19(14)27-15)26-10-12-5-4-6-13(9-12)20(22,23)24/h4-9H,3,10H2,1-2H3
InChIKeyMOVAZIIKGKFJRW-UHFFFAOYSA-N
MW441.24 g/mol
LogP6.02
Rot. Bonds4

About 3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one

3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one (PubChem CID 57379959) has the molecular formula C20H16BrF3O3 and a molecular weight of 441.24 g/mol. Its IUPAC name is 3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one.

Molecular Properties

Compound Name3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one
PubChem CID57379959
Molecular FormulaC20H16BrF3O3
Molecular Weight441.24 g/mol
Exact Mass440.02
IUPAC Name3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one
SMILESCCc1oc2c(C)c(OCc3cccc(C(F)(F)F)c3)ccc2c(=O)c1Br
InChIInChI=1S/C20H16BrF3O3/c1-3-15-17(21)18(25)14-7-8-16(11(2)19(14)27-15)26-10-12-5-4-6-13(9-12)20(22,23)24/h4-9H,3,10H2,1-2H3
InChIKeyMOVAZIIKGKFJRW-UHFFFAOYSA-N
XLogP6.02
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.24
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one?
The IUPAC name of 3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one (CID 57379959) is 3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one.
What is the SMILES notation for 3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one?
The canonical SMILES for 3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one is CCc1oc2c(C)c(OCc3cccc(C(F)(F)F)c3)ccc2c(=O)c1Br.
What is the InChIKey of 3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one?
The InChIKey is MOVAZIIKGKFJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3O3/c1-3-15-17(21)18(25)14-7-8-16(11(2)19(14)27-15)26-10-12-5-4-6-13(9-12)20(22,23)24/h4-9H,3,10H2,1-2H3.
What are the key properties of 3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one?
3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one has a molecular weight of 441.24 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one is sourced from PubChem (CID 57379959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).