2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate

C21H23NO4 — CID 55569185

IUPAC2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate
SMILESCCC(C)C(C(=O)OCCn1c(=O)oc2ccccc21)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-3-15(2)19(16-9-5-4-6-10-16)20(23)25-14-13-22-17-11-7-8-12-18(17)26-21(22)24/h4-12,15,19H,3,13-14H2,1-2H3
InChIKeyIKBQDOZBNGFGJI-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.97
Rot. Bonds7

About 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate

2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate (PubChem CID 55569185) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate
PubChem CID55569185
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate
SMILESCCC(C)C(C(=O)OCCn1c(=O)oc2ccccc21)c1ccccc1
InChIInChI=1S/C21H23NO4/c1-3-15(2)19(16-9-5-4-6-10-16)20(23)25-14-13-22-17-11-7-8-12-18(17)26-21(22)24/h4-12,15,19H,3,13-14H2,1-2H3
InChIKeyIKBQDOZBNGFGJI-UHFFFAOYSA-N
XLogP3.97
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
(2-amino-2-oxo-1-phenylethyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 42932220
N-(2-methyl-1-phenylpropyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51213975
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-3-phenylcyclobutane-1-carboxylate
CID 166372237
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl methanesulfonate
CID 19418949
[(2R)-1-amino-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41240288
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7105736
[2-(carbamoylamino)-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772578
(2R)-N-ethyl-2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]propanamide
CID 8756933
1-(3-ethyl-2-hydroxypentyl)-3-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]urea
CID 111115241
(4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725724

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate?
The IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate (CID 55569185) is 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate.
What is the SMILES notation for 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate?
The canonical SMILES for 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate is CCC(C)C(C(=O)OCCn1c(=O)oc2ccccc21)c1ccccc1.
What is the InChIKey of 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate?
The InChIKey is IKBQDOZBNGFGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-15(2)19(16-9-5-4-6-10-16)20(23)25-14-13-22-17-11-7-8-12-18(17)26-21(22)24/h4-12,15,19H,3,13-14H2,1-2H3.
What are the key properties of 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate?
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate has a molecular weight of 353.42 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-benzoxazol-3-yl)ethyl 3-methyl-2-phenylpentanoate is sourced from PubChem (CID 55569185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).