3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one

C16H15NO3 — CID 91356447

IUPAC3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(CC(O)c3ccccc3)c2c1
InChIInChI=1S/C16H15NO3/c1-11-7-8-15-13(9-11)17(16(19)20-15)10-14(18)12-5-3-2-4-6-12/h2-9,14,18H,10H2,1H3
InChIKeyBMJGHOFUSIUBGS-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.64
Rot. Bonds3

About 3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one

3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one (PubChem CID 91356447) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one
PubChem CID91356447
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(CC(O)c3ccccc3)c2c1
InChIInChI=1S/C16H15NO3/c1-11-7-8-15-13(9-11)17(16(19)20-15)10-14(18)12-5-3-2-4-6-12/h2-9,14,18H,10H2,1H3
InChIKeyBMJGHOFUSIUBGS-UHFFFAOYSA-N
XLogP2.64
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 2145483
1-(2-hydroxy-2-phenylethyl)-4-methylpyridin-2-one
CID 55153499
1,3-bis(2-hydroxy-2-phenylethyl)benzimidazol-2-one
CID 21492519
2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 82344597
3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide
CID 95092424
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
CID 54588508
3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
CID 52941448
3,5-dimethyl-1,3-benzoxazol-2-one;methane
CID 160664134
5-methyl-3-[2-(3-methylanilino)ethyl]-1,3-benzoxazol-2-one
CID 176909803
4-[2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)ethoxy]benzoic acid
CID 82097971
2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]acetamide
CID 126452314

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one (CID 91356447) is 3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one is Cc1ccc2oc(=O)n(CC(O)c3ccccc3)c2c1.
What is the InChIKey of 3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is BMJGHOFUSIUBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-11-7-8-15-13(9-11)17(16(19)20-15)10-14(18)12-5-3-2-4-6-12/h2-9,14,18H,10H2,1H3.
What are the key properties of 3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one?
3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 269.30 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 91356447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).