3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one

C25H16BrF3O4 — CID 95398780

IUPAC3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
SMILESC=Cc1ccc(COc2ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc3c2)cc1
InChIInChI=1S/C25H16BrF3O4/c1-2-15-7-9-16(10-8-15)14-31-17-11-12-18-21(13-17)33-24(25(27,28)29)23(22(18)30)32-20-6-4-3-5-19(20)26/h2-13H,1,14H2
InChIKeyJSGHPWGZJHLICY-UHFFFAOYSA-N
MW517.30 g/mol
LogP7.59
Rot. Bonds6

About 3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one

3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one (PubChem CID 95398780) has the molecular formula C25H16BrF3O4 and a molecular weight of 517.30 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
PubChem CID95398780
Molecular FormulaC25H16BrF3O4
Molecular Weight517.30 g/mol
Exact Mass516.02
IUPAC Name3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
SMILESC=Cc1ccc(COc2ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc3c2)cc1
InChIInChI=1S/C25H16BrF3O4/c1-2-15-7-9-16(10-8-15)14-31-17-11-12-18-21(13-17)33-24(25(27,28)29)23(22(18)30)32-20-6-4-3-5-19(20)26/h2-13H,1,14H2
InChIKeyJSGHPWGZJHLICY-UHFFFAOYSA-N
XLogP7.59
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.30
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
CID 95398752
3-(2-bromophenoxy)-7-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
CID 95398594
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate
CID 95398333
7-[(4-bromophenyl)methoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 3572340
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate
CID 95398519
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate
CID 2016630
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate
CID 95398566
3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one
CID 163123163
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
3-(4-chlorophenyl)-7-[(4-ethenylphenyl)methoxy]-2-methylchromen-4-one
CID 2007357
3-(2-ethoxyphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449307
3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 20989867

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one (CID 95398780) is 3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one is C=Cc1ccc(COc2ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc3c2)cc1.
What is the InChIKey of 3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is JSGHPWGZJHLICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrF3O4/c1-2-15-7-9-16(10-8-15)14-31-17-11-12-18-21(13-17)33-24(25(27,28)29)23(22(18)30)32-20-6-4-3-5-19(20)26/h2-13H,1,14H2.
What are the key properties of 3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one?
3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 517.30 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 95398780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).