3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one

C17H15NO3 — CID 82357898

IUPAC3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one
SMILESO=C(CCc1nc2cc(CO)ccc2o1)c1ccccc1
InChIInChI=1S/C17H15NO3/c19-11-12-6-8-16-14(10-12)18-17(21-16)9-7-15(20)13-4-2-1-3-5-13/h1-6,8,10,19H,7,9,11H2
InChIKeySFZRRYUUOQMNBQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.14
Rot. Bonds5

About 3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one

3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one (PubChem CID 82357898) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one
PubChem CID82357898
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one
SMILESO=C(CCc1nc2cc(CO)ccc2o1)c1ccccc1
InChIInChI=1S/C17H15NO3/c19-11-12-6-8-16-14(10-12)18-17(21-16)9-7-15(20)13-4-2-1-3-5-13/h1-6,8,10,19H,7,9,11H2
InChIKeySFZRRYUUOQMNBQ-UHFFFAOYSA-N
XLogP3.14
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-aminoethyl)-1,3-benzoxazol-5-yl]methanol
CID 83949449
3-(5-ethyl-1,3-benzoxazol-2-yl)propanoic acid
CID 79017178
N-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]benzamide
CID 70957878
5-(hydroxymethyl)-1,3-benzoxazole-2-carbonyl chloride
CID 131030463
3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid
CID 70187931
(2-propyl-1,3-benzoxazol-6-yl)methanol
CID 82357761
3-(1-benzofuran-5-yl)-1-phenylpropan-1-one
CID 140968669
3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid
CID 43554566
(2-fluoro-1,3-benzoxazol-5-yl)methanol
CID 131118958
(5-phenyl-1,3-benzoxazol-2-yl)methanol
CID 22062842
3-methyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 46099521

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one?
The IUPAC name of 3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one (CID 82357898) is 3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one is O=C(CCc1nc2cc(CO)ccc2o1)c1ccccc1.
What is the InChIKey of 3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one?
The InChIKey is SFZRRYUUOQMNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-11-12-6-8-16-14(10-12)18-17(21-16)9-7-15(20)13-4-2-1-3-5-13/h1-6,8,10,19H,7,9,11H2.
What are the key properties of 3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one?
3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one has a molecular weight of 281.31 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 82357898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).