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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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).