[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

C21H20O5 — CID 7415026

IUPAC[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESCCc1ccc(C(=O)[C@H](C)OC(=O)Cc2coc3cc(O)ccc23)cc1
InChIInChI=1S/C21H20O5/c1-3-14-4-6-15(7-5-14)21(24)13(2)26-20(23)10-16-12-25-19-11-17(22)8-9-18(16)19/h4-9,11-13,22H,3,10H2,1-2H3/t13-/m0/s1
InChIKeyDPEKDWSBRWVODC-ZDUSSCGKSA-N
MW352.39 g/mol
LogP4.06
Rot. Bonds6

About [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (PubChem CID 7415026) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
PubChem CID7415026
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESCCc1ccc(C(=O)[C@H](C)OC(=O)Cc2coc3cc(O)ccc23)cc1
InChIInChI=1S/C21H20O5/c1-3-14-4-6-15(7-5-14)21(24)13(2)26-20(23)10-16-12-25-19-11-17(22)8-9-18(16)19/h4-9,11-13,22H,3,10H2,1-2H3/t13-/m0/s1
InChIKeyDPEKDWSBRWVODC-ZDUSSCGKSA-N
XLogP4.06
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[(2S)-2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7807130
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415136
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8740998
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8737700
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(6-ethyl-1-benzofuran-3-yl)acetate
CID 8737699
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741017
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414927
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414929
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251859
[2-oxo-2-(4-propylphenyl)ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807020
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741065
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7889553

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (CID 7415026) is [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is CCc1ccc(C(=O)[C@H](C)OC(=O)Cc2coc3cc(O)ccc23)cc1.
What is the InChIKey of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The InChIKey is DPEKDWSBRWVODC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20O5/c1-3-14-4-6-15(7-5-14)21(24)13(2)26-20(23)10-16-12-25-19-11-17(22)8-9-18(16)19/h4-9,11-13,22H,3,10H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate has a molecular weight of 352.39 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7415026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).