[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate

C25H12BrF3O6 — CID 95398333

IUPAC[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate
SMILESO=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1)c1cc2ccccc2o1
InChIInChI=1S/C25H12BrF3O6/c26-16-6-2-4-8-18(16)34-22-21(30)15-10-9-14(12-19(15)35-23(22)25(27,28)29)32-24(31)20-11-13-5-1-3-7-17(13)33-20/h1-12H
InChIKeyRZKBQVYLXXGCCJ-UHFFFAOYSA-N
MW545.26 g/mol
LogP7.33
Rot. Bonds4

About [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate

[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate (PubChem CID 95398333) has the molecular formula C25H12BrF3O6 and a molecular weight of 545.26 g/mol. Its IUPAC name is [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate
PubChem CID95398333
Molecular FormulaC25H12BrF3O6
Molecular Weight545.26 g/mol
Exact Mass543.98
IUPAC Name[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate
SMILESO=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1)c1cc2ccccc2o1
InChIInChI=1S/C25H12BrF3O6/c26-16-6-2-4-8-18(16)34-22-21(30)15-10-9-14(12-19(15)35-23(22)25(27,28)29)32-24(31)20-11-13-5-1-3-7-17(13)33-20/h1-12H
InChIKeyRZKBQVYLXXGCCJ-UHFFFAOYSA-N
XLogP7.33
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.26
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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] 2-thiophen-2-ylacetate
CID 95398519
3-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
CID 95398752
(2-bromophenyl) 1-benzofuran-2-carboxylate
CID 17391637
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate
CID 95398566
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
CID 2002161
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] thiophene-2-carboxylate
CID 2002963
[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 95398349
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
[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] 1-benzofuran-2-carboxylate?
The IUPAC name of [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate (CID 95398333) is [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate is O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1)c1cc2ccccc2o1.
What is the InChIKey of [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate?
The InChIKey is RZKBQVYLXXGCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12BrF3O6/c26-16-6-2-4-8-18(16)34-22-21(30)15-10-9-14(12-19(15)35-23(22)25(27,28)29)32-24(31)20-11-13-5-1-3-7-17(13)33-20/h1-12H.
What are the key properties of [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate?
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate has a molecular weight of 545.26 g/mol, XLogP of 7.33, 4 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] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 95398333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).