[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate

C21H15BrF3NO6 — CID 2016630

IUPAC[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate
SMILESO=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1)N1CCOCC1
InChIInChI=1S/C21H15BrF3NO6/c22-14-3-1-2-4-15(14)31-18-17(27)13-6-5-12(11-16(13)32-19(18)21(23,24)25)30-20(28)26-7-9-29-10-8-26/h1-6,11H,7-10H2
InChIKeyKJCOQOYAZHLWCB-UHFFFAOYSA-N
MW514.25 g/mol
LogP5.20
Rot. Bonds3

About [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate

[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate (PubChem CID 2016630) has the molecular formula C21H15BrF3NO6 and a molecular weight of 514.25 g/mol. Its IUPAC name is [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate
PubChem CID2016630
Molecular FormulaC21H15BrF3NO6
Molecular Weight514.25 g/mol
Exact Mass513.00
IUPAC Name[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate
SMILESO=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1)N1CCOCC1
InChIInChI=1S/C21H15BrF3NO6/c22-14-3-1-2-4-15(14)31-18-17(27)13-6-5-12(11-16(13)32-19(18)21(23,24)25)30-20(28)26-7-9-29-10-8-26/h1-6,11H,7-10H2
InChIKeyKJCOQOYAZHLWCB-UHFFFAOYSA-N
XLogP5.20
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.25
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate
CID 1034256
[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-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
CID 95398752
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate
CID 95398566
3-(2-bromophenoxy)-7-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
CID 95398594
3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
CID 95398780
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
CID 2002161
3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397407
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate
CID 2002963
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
[3-(4-ethoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate
CID 2008973

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate?
The IUPAC name of [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate (CID 2016630) is [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate.
What is the SMILES notation for [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate?
The canonical SMILES for [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate is O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1)N1CCOCC1.
What is the InChIKey of [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate?
The InChIKey is KJCOQOYAZHLWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF3NO6/c22-14-3-1-2-4-15(14)31-18-17(27)13-6-5-12(11-16(13)32-19(18)21(23,24)25)30-20(28)26-7-9-29-10-8-26/h1-6,11H,7-10H2.
What are the key properties of [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate?
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate has a molecular weight of 514.25 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate is sourced from PubChem (CID 2016630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).