[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate

C26H18ClF3O6 — CID 110274436

IUPAC[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
SMILESCCOc1ccccc1Oc1c(C(F)(F)F)oc2cc(OC(=O)C(Cl)c3ccccc3)ccc2c1=O
InChIInChI=1S/C26H18ClF3O6/c1-2-33-18-10-6-7-11-19(18)35-23-22(31)17-13-12-16(14-20(17)36-24(23)26(28,29)30)34-25(32)21(27)15-8-4-3-5-9-15/h3-14,21H,2H2,1H3
InChIKeyRLXSCLPTHMCNJK-UHFFFAOYSA-N
MW518.87 g/mol
LogP6.89
Rot. Bonds7

About [3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate

[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate (PubChem CID 110274436) has the molecular formula C26H18ClF3O6 and a molecular weight of 518.87 g/mol. Its IUPAC name is [3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate.

Molecular Properties

Compound Name[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
PubChem CID110274436
Molecular FormulaC26H18ClF3O6
Molecular Weight518.87 g/mol
Exact Mass518.07
IUPAC Name[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
SMILESCCOc1ccccc1Oc1c(C(F)(F)F)oc2cc(OC(=O)C(Cl)c3ccccc3)ccc2c1=O
InChIInChI=1S/C26H18ClF3O6/c1-2-33-18-10-6-7-11-19(18)35-23-22(31)17-13-12-16(14-20(17)36-24(23)26(28,29)30)34-25(32)21(27)15-8-4-3-5-9-15/h3-14,21H,2H2,1H3
InChIKeyRLXSCLPTHMCNJK-UHFFFAOYSA-N
XLogP6.89
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.87
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 110275221
3-(2-ethoxyphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449307
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274424
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
CID 2002161
7-methoxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 1193474
[3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 4146180
[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
CID 110274429
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate
CID 2002963
ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 4631054
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate
CID 95398333

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate?
The IUPAC name of [3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate (CID 110274436) is [3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate.
What is the SMILES notation for [3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate?
The canonical SMILES for [3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate is CCOc1ccccc1Oc1c(C(F)(F)F)oc2cc(OC(=O)C(Cl)c3ccccc3)ccc2c1=O.
What is the InChIKey of [3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate?
The InChIKey is RLXSCLPTHMCNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3O6/c1-2-33-18-10-6-7-11-19(18)35-23-22(31)17-13-12-16(14-20(17)36-24(23)26(28,29)30)34-25(32)21(27)15-8-4-3-5-9-15/h3-14,21H,2H2,1H3.
What are the key properties of [3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate?
[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate has a molecular weight of 518.87 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate is sourced from PubChem (CID 110274436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).