(2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate

C21H18O5S — CID 2549435

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate
SMILESO=C(COC(=O)c1ccccc1OCCOc1ccccc1)c1cccs1
InChIInChI=1S/C21H18O5S/c22-18(20-11-6-14-27-20)15-26-21(23)17-9-4-5-10-19(17)25-13-12-24-16-7-2-1-3-8-16/h1-11,14H,12-13,15H2
InChIKeyPRKMZTBXEYDMOY-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.25
Rot. Bonds9

About (2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate

(2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate (PubChem CID 2549435) has the molecular formula C21H18O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate
PubChem CID2549435
Molecular FormulaC21H18O5S
Molecular Weight382.44 g/mol
Exact Mass382.09
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate
SMILESO=C(COC(=O)c1ccccc1OCCOc1ccccc1)c1cccs1
InChIInChI=1S/C21H18O5S/c22-18(20-11-6-14-27-20)15-26-21(23)17-9-4-5-10-19(17)25-13-12-24-16-7-2-1-3-8-16/h1-11,14H,12-13,15H2
InChIKeyPRKMZTBXEYDMOY-UHFFFAOYSA-N
XLogP4.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-phenoxyethoxycarbonyl)phenyl] thiophene-2-carboxylate
CID 17138532
2-(2-phenoxyethoxy)-1-thiophen-2-ylethanone
CID 43798587
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(2-phenoxyethoxy)benzoate
CID 28567581
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
[2-(tert-butylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 2595737
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate
CID 4537323
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 2652492
[2-(2-methylpropylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 2595744
(2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate
CID 8678423
(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate
CID 7840644
[2-(cycloheptylamino)-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 4215187
[2-(2-phenoxyethoxycarbonyl)phenyl] 2-(2-phenylethoxy)benzoate
CID 17138630

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate (CID 2549435) is (2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate is O=C(COC(=O)c1ccccc1OCCOc1ccccc1)c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate?
The InChIKey is PRKMZTBXEYDMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5S/c22-18(20-11-6-14-27-20)15-26-21(23)17-9-4-5-10-19(17)25-13-12-24-16-7-2-1-3-8-16/h1-11,14H,12-13,15H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate?
(2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate has a molecular weight of 382.44 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 2549435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).