[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

C21H21NO4 — CID 8983462

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)Cc2noc3ccccc23)cc1
InChIInChI=1S/C21H21NO4/c1-21(2,3)15-10-8-14(9-11-15)18(23)13-25-20(24)12-17-16-6-4-5-7-19(16)26-22-17/h4-11H,12-13H2,1-3H3
InChIKeyWECQZOVTDBJVAG-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.09
Rot. Bonds5

About [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 8983462) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID8983462
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)Cc2noc3ccccc23)cc1
InChIInChI=1S/C21H21NO4/c1-21(2,3)15-10-8-14(9-11-15)18(23)13-25-20(24)12-17-16-6-4-5-7-19(16)26-22-17/h4-11H,12-13H2,1-3H3
InChIKeyWECQZOVTDBJVAG-UHFFFAOYSA-N
XLogP4.09
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985013
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985512
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982857
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982570
[4-(phenylcarbamoyl)phenyl]methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 8985206
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984574
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985731
2-(1,2-benzoxazol-3-yl)acetamide;2-(1,2-benzoxazol-3-yl)acetic acid;methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 160649759
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984522
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55404714
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985377
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 11935461

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (CID 8983462) is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is CC(C)(C)c1ccc(C(=O)COC(=O)Cc2noc3ccccc23)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is WECQZOVTDBJVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-21(2,3)15-10-8-14(9-11-15)18(23)13-25-20(24)12-17-16-6-4-5-7-19(16)26-22-17/h4-11H,12-13H2,1-3H3.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 351.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 8983462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).