[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate

C22H13F3O6S — CID 2002963

IUPAC[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate
SMILESCOc1ccccc1Oc1c(C(F)(F)F)oc2cc(OC(=O)c3cccs3)ccc2c1=O
InChIInChI=1S/C22H13F3O6S/c1-28-14-5-2-3-6-15(14)30-19-18(26)13-9-8-12(29-21(27)17-7-4-10-32-17)11-16(13)31-20(19)22(23,24)25/h2-11H,1H3
InChIKeyLSFAZYHEQRIGRA-UHFFFAOYSA-N
MW462.40 g/mol
LogP5.89
Rot. Bonds5

About [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate

[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate (PubChem CID 2002963) has the molecular formula C22H13F3O6S and a molecular weight of 462.40 g/mol. Its IUPAC name is [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate
PubChem CID2002963
Molecular FormulaC22H13F3O6S
Molecular Weight462.40 g/mol
Exact Mass462.04
IUPAC Name[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate
SMILESCOc1ccccc1Oc1c(C(F)(F)F)oc2cc(OC(=O)c3cccs3)ccc2c1=O
InChIInChI=1S/C22H13F3O6S/c1-28-14-5-2-3-6-15(14)30-19-18(26)13-9-8-12(29-21(27)17-7-4-10-32-17)11-16(13)31-20(19)22(23,24)25/h2-11H,1H3
InChIKeyLSFAZYHEQRIGRA-UHFFFAOYSA-N
XLogP5.89
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 55.89
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

[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
CID 2002161
[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] thiophene-2-carboxylate
CID 2012779
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate
CID 95398519
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 2023175
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate
CID 95398333
7-methoxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 1193474
[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397751
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 2017757
methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 110275221
[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397752
[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274436

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate?
The IUPAC name of [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate (CID 2002963) is [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate is COc1ccccc1Oc1c(C(F)(F)F)oc2cc(OC(=O)c3cccs3)ccc2c1=O.
What is the InChIKey of [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate?
The InChIKey is LSFAZYHEQRIGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3O6S/c1-28-14-5-2-3-6-15(14)30-19-18(26)13-9-8-12(29-21(27)17-7-4-10-32-17)11-16(13)31-20(19)22(23,24)25/h2-11H,1H3.
What are the key properties of [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate?
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate has a molecular weight of 462.40 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate is sourced from PubChem (CID 2002963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).