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

C23H13BrClF3O4 — CID 95398594

IUPAC3-(2-bromophenoxy)-7-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIInChI=1S/C23H13BrClF3O4/c24-17-6-1-2-7-18(17)31-21-20(29)16-9-8-15(11-19(16)32-22(21)23(26,27)28)30-12-13-4-3-5-14(25)10-13/h1-11H,12H2
InChIKeyLMYZCKZVYBVBBL-UHFFFAOYSA-N
MW525.70 g/mol
LogP7.60
Rot. Bonds5

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

3-(2-bromophenoxy)-7-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one (PubChem CID 95398594) has the molecular formula C23H13BrClF3O4 and a molecular weight of 525.70 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-7-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(2-bromophenoxy)-7-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
PubChem CID95398594
Molecular FormulaC23H13BrClF3O4
Molecular Weight525.70 g/mol
Exact Mass523.96
IUPAC Name3-(2-bromophenoxy)-7-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2cc(OCc3cccc(Cl)c3)ccc12
InChIInChI=1S/C23H13BrClF3O4/c24-17-6-1-2-7-18(17)31-21-20(29)16-9-8-15(11-19(16)32-22(21)23(26,27)28)30-12-13-4-3-5-14(25)10-13/h1-11H,12H2
InChIKeyLMYZCKZVYBVBBL-UHFFFAOYSA-N
XLogP7.60
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 57.60
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-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
CID 95398780
[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] 3-(3-chloro-1,2-oxazol-5-yl)propanoate
CID 95398566
[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
7-[(4-bromophenyl)methoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 3572340
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
3-(2-ethoxyphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449307
2-bromo-4-[(3-chlorophenyl)methoxy]-1-(trifluoromethoxy)benzene
CID 102714778
7-methoxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 1193474
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-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(2-bromophenoxy)-7-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one (CID 95398594) is 3-(2-bromophenoxy)-7-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(2-bromophenoxy)-7-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(2-bromophenoxy)-7-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one is O=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2cc(OCc3cccc(Cl)c3)ccc12.
What is the InChIKey of 3-(2-bromophenoxy)-7-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is LMYZCKZVYBVBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrClF3O4/c24-17-6-1-2-7-18(17)31-21-20(29)16-9-8-15(11-19(16)32-22(21)23(26,27)28)30-12-13-4-3-5-14(25)10-13/h1-11H,12H2.
What are the key properties of 3-(2-bromophenoxy)-7-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one?
3-(2-bromophenoxy)-7-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 525.70 g/mol, XLogP of 7.60, 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-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 95398594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).