[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate

C20H19NO5 — CID 97033546

IUPAC[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate
SMILESCCOC(=O)[C@H](C)OC(=O)c1ccccc1-c1nc2cc(C)ccc2o1
InChIInChI=1S/C20H19NO5/c1-4-24-19(22)13(3)25-20(23)15-8-6-5-7-14(15)18-21-16-11-12(2)9-10-17(16)26-18/h5-11,13H,4H2,1-3H3/t13-/m0/s1
InChIKeyBFYZAPDADSBOLN-ZDUSSCGKSA-N
MW353.37 g/mol
LogP3.91
Rot. Bonds5

About [(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate

[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate (PubChem CID 97033546) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is [(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate
PubChem CID97033546
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate
SMILESCCOC(=O)[C@H](C)OC(=O)c1ccccc1-c1nc2cc(C)ccc2o1
InChIInChI=1S/C20H19NO5/c1-4-24-19(22)13(3)25-20(23)15-8-6-5-7-14(15)18-21-16-11-12(2)9-10-17(16)26-18/h5-11,13H,4H2,1-3H3/t13-/m0/s1
InChIKeyBFYZAPDADSBOLN-ZDUSSCGKSA-N
XLogP3.91
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl] ethanesulfonate
CID 42669691
N-[2-(5-methyl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 4089024
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
CID 173044170
[1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23803038
5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773773
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773774
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 25039802
4-[2-(5-methyl-1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid
CID 3530071
[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23944155
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23943565
2-(2,3-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089234

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate?
The IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate (CID 97033546) is [(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate.
What is the SMILES notation for [(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate?
The canonical SMILES for [(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate is CCOC(=O)[C@H](C)OC(=O)c1ccccc1-c1nc2cc(C)ccc2o1.
What is the InChIKey of [(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate?
The InChIKey is BFYZAPDADSBOLN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19NO5/c1-4-24-19(22)13(3)25-20(23)15-8-6-5-7-14(15)18-21-16-11-12(2)9-10-17(16)26-18/h5-11,13H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of [(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate?
[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate has a molecular weight of 353.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate is sourced from PubChem (CID 97033546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).