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

C23H13Br2F3O4 — CID 95398752

IUPAC3-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2cc(OCc3ccc(Br)cc3)ccc12
InChIInChI=1S/C23H13Br2F3O4/c24-14-7-5-13(6-8-14)12-30-15-9-10-16-19(11-15)32-22(23(26,27)28)21(20(16)29)31-18-4-2-1-3-17(18)25/h1-11H,12H2
InChIKeyWOQPDHHKLMVXIK-UHFFFAOYSA-N
MW570.16 g/mol
LogP7.71
Rot. Bonds5

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

3-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one (PubChem CID 95398752) has the molecular formula C23H13Br2F3O4 and a molecular weight of 570.16 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
PubChem CID95398752
Molecular FormulaC23H13Br2F3O4
Molecular Weight570.16 g/mol
Exact Mass567.91
IUPAC Name3-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2cc(OCc3ccc(Br)cc3)ccc12
InChIInChI=1S/C23H13Br2F3O4/c24-14-7-5-13(6-8-14)12-30-15-9-10-16-19(11-15)32-22(23(26,27)28)21(20(16)29)31-18-4-2-1-3-17(18)25/h1-11H,12H2
InChIKeyWOQPDHHKLMVXIK-UHFFFAOYSA-N
XLogP7.71
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.16
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
CID 95398780
3-(2-bromophenoxy)-7-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
CID 95398594
7-[(4-bromophenyl)methoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 3572340
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate
CID 95398333
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate
CID 95398519
3-(4-bromophenyl)-7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-(trifluoromethyl)chromen-4-one
CID 163123163
[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
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
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
7-methoxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 1193474

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one (CID 95398752) is 3-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one is O=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2cc(OCc3ccc(Br)cc3)ccc12.
What is the InChIKey of 3-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is WOQPDHHKLMVXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Br2F3O4/c24-14-7-5-13(6-8-14)12-30-15-9-10-16-19(11-15)32-22(23(26,27)28)21(20(16)29)31-18-4-2-1-3-17(18)25/h1-11H,12H2.
What are the key properties of 3-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one?
3-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 570.16 g/mol, XLogP of 7.71, 5 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-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 95398752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).