[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate

C22H12BrClF3NO6 — CID 95398566

IUPAC[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate
SMILESO=C(CCc1cc(Cl)no1)Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1
InChIInChI=1S/C22H12BrClF3NO6/c23-14-3-1-2-4-15(14)32-20-19(30)13-7-5-11(9-16(13)33-21(20)22(25,26)27)31-18(29)8-6-12-10-17(24)28-34-12/h1-5,7,9-10H,6,8H2
InChIKeyJXGQCNNALRRXPR-UHFFFAOYSA-N
MW558.69 g/mol
LogP6.55
Rot. Bonds6

About [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate

[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate (PubChem CID 95398566) has the molecular formula C22H12BrClF3NO6 and a molecular weight of 558.69 g/mol. Its IUPAC name is [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate.

Molecular Properties

Compound Name[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate
PubChem CID95398566
Molecular FormulaC22H12BrClF3NO6
Molecular Weight558.69 g/mol
Exact Mass556.95
IUPAC Name[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate
SMILESO=C(CCc1cc(Cl)no1)Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1
InChIInChI=1S/C22H12BrClF3NO6/c23-14-3-1-2-4-15(14)32-20-19(30)13-7-5-11(9-16(13)33-21(20)22(25,26)27)31-18(29)8-6-12-10-17(24)28-34-12/h1-5,7,9-10H,6,8H2
InChIKeyJXGQCNNALRRXPR-UHFFFAOYSA-N
XLogP6.55
TPSA91.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398564
[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] 1-benzofuran-2-carboxylate
CID 95398333
3-(2-bromophenoxy)-7-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
CID 95398594
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate
CID 2016630
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-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274436
[3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 2074828
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
CID 2002161
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate
CID 2002963
[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 2023733

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate?
The IUPAC name of [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate (CID 95398566) is [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate.
What is the SMILES notation for [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate?
The canonical SMILES for [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate is O=C(CCc1cc(Cl)no1)Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1.
What is the InChIKey of [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate?
The InChIKey is JXGQCNNALRRXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrClF3NO6/c23-14-3-1-2-4-15(14)32-20-19(30)13-7-5-11(9-16(13)33-21(20)22(25,26)27)31-18(29)8-6-12-10-17(24)28-34-12/h1-5,7,9-10H,6,8H2.
What are the key properties of [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate?
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate has a molecular weight of 558.69 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate is sourced from PubChem (CID 95398566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).