[6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate

C26H18BrF3O6 — CID 2312977

IUPAC[6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate
SMILESCCc1cc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2cc1OC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C26H18BrF3O6/c1-2-15-12-19-21(13-20(15)35-22(31)14-33-17-10-8-16(27)9-11-17)36-25(26(28,29)30)24(23(19)32)34-18-6-4-3-5-7-18/h3-13H,2,14H2,1H3
InChIKeyUVNMIHTWRVEWJM-UHFFFAOYSA-N
MW563.32 g/mol
LogP6.91
Rot. Bonds7

About [6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate

[6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate (PubChem CID 2312977) has the molecular formula C26H18BrF3O6 and a molecular weight of 563.32 g/mol. Its IUPAC name is [6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate
PubChem CID2312977
Molecular FormulaC26H18BrF3O6
Molecular Weight563.32 g/mol
Exact Mass562.02
IUPAC Name[6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate
SMILESCCc1cc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2cc1OC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C26H18BrF3O6/c1-2-15-12-19-21(13-20(15)35-22(31)14-33-17-10-8-16(27)9-11-17)36-25(26(28,29)30)24(23(19)32)34-18-6-4-3-5-7-18/h3-13H,2,14H2,1H3
InChIKeyUVNMIHTWRVEWJM-UHFFFAOYSA-N
XLogP6.91
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.32
LogP ≤ 56.91
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

ethyl 2-[6-ethyl-3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 2337444
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 5059872
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
7-ethoxy-6-ethyl-3-(1-phenylpyrazol-4-yl)oxy-2-(trifluoromethyl)chromen-4-one
CID 4108729
3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 20989867
2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7140143
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 1193495
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate
CID 55757164
2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 1182848
[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1036412

Frequently Asked Questions

What is the IUPAC name of [6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate (CID 2312977) is [6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate is CCc1cc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2cc1OC(=O)COc1ccc(Br)cc1.
What is the InChIKey of [6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate?
The InChIKey is UVNMIHTWRVEWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrF3O6/c1-2-15-12-19-21(13-20(15)35-22(31)14-33-17-10-8-16(27)9-11-17)36-25(26(28,29)30)24(23(19)32)34-18-6-4-3-5-7-18/h3-13H,2,14H2,1H3.
What are the key properties of [6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate?
[6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate has a molecular weight of 563.32 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethyl-4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 2312977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).