3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one

C17H17NO3 — CID 62301115

IUPAC3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(O)c3ccccc3C)ccc21
InChIInChI=1S/C17H17NO3/c1-3-18-14-9-8-12(10-15(14)21-17(18)20)16(19)13-7-5-4-6-11(13)2/h4-10,16,19H,3H2,1-2H3
InChIKeyVJSCBMLPTXNWTI-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.00
Rot. Bonds3

About 3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one

3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one (PubChem CID 62301115) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one
PubChem CID62301115
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C(O)c3ccccc3C)ccc21
InChIInChI=1S/C17H17NO3/c1-3-18-14-9-8-12(10-15(14)21-17(18)20)16(19)13-7-5-4-6-11(13)2/h4-10,16,19H,3H2,1-2H3
InChIKeyVJSCBMLPTXNWTI-UHFFFAOYSA-N
XLogP3.00
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-6-[(2-fluorophenyl)-hydroxymethyl]-1,3-benzoxazol-2-one
CID 62300563
3-ethyl-6-[hydroxy(thiophen-2-yl)methyl]-1,3-benzoxazol-2-one
CID 62299525
3-ethyl-6-[hydroxy-(5-methylthiophen-2-yl)methyl]-1,3-benzoxazol-2-one
CID 62299881
6-[hydroxy-(2-methylfuran-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 62300581
3-ethyl-6-[(5-ethylthiophen-2-yl)-hydroxymethyl]-1,3-benzoxazol-2-one
CID 62300930
6-[chloro-(2-fluorophenyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62299166
6-(1-bromopropyl)-3-ethyl-1,3-benzoxazol-2-one
CID 62299352
6-[chloro-(4-methylthiophen-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 79809055
6-[hydroxy-(2-iodophenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299317
3-ethyl-6-[hydroxy(piperidin-2-yl)methyl]-1,3-benzoxazol-2-one
CID 64867888
5-[hydroxy-(2-methylphenyl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 62299917
2-[2-amino-2-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)ethoxy]acetamide
CID 62299705

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one (CID 62301115) is 3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(C(O)c3ccccc3C)ccc21.
What is the InChIKey of 3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is VJSCBMLPTXNWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-3-18-14-9-8-12(10-15(14)21-17(18)20)16(19)13-7-5-4-6-11(13)2/h4-10,16,19H,3H2,1-2H3.
What are the key properties of 3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one?
3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 283.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[hydroxy-(2-methylphenyl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 62301115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).