[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate

C20H19NO4 — CID 8984725

IUPAC[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCCc1ccc(C(=O)[C@H](C)OC(=O)Cc2noc3ccccc23)cc1
InChIInChI=1S/C20H19NO4/c1-3-14-8-10-15(11-9-14)20(23)13(2)24-19(22)12-17-16-6-4-5-7-18(16)25-21-17/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyIYYGALAKHACLPT-ZDUSSCGKSA-N
MW337.38 g/mol
LogP3.75
Rot. Bonds6

About [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate

[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 8984725) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID8984725
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCCc1ccc(C(=O)[C@H](C)OC(=O)Cc2noc3ccccc23)cc1
InChIInChI=1S/C20H19NO4/c1-3-14-8-10-15(11-9-14)20(23)13(2)24-19(22)12-17-16-6-4-5-7-18(16)25-21-17/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyIYYGALAKHACLPT-ZDUSSCGKSA-N
XLogP3.75
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 9473506
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985277
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7889553
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984522
N'-[2-(1,2-benzoxazol-3-yl)acetyl]-4-ethylbenzohydrazide
CID 78816290
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985720
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984432
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984254
2-(1,2-benzoxazol-3-yl)-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 33168189
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984292
2-(1,2-benzoxazol-3-yl)-N'-[2-(4-ethylphenoxy)acetyl]acetohydrazide
CID 9324369
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55424802

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate (CID 8984725) is [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate is CCc1ccc(C(=O)[C@H](C)OC(=O)Cc2noc3ccccc23)cc1.
What is the InChIKey of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is IYYGALAKHACLPT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19NO4/c1-3-14-8-10-15(11-9-14)20(23)13(2)24-19(22)12-17-16-6-4-5-7-18(16)25-21-17/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 337.38 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 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-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 8984725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).