5-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-benzoxazol-2-one

C18H19NO3 — CID 851213

IUPAC5-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(Cc3ccc(OC(C)C)cc3)c2c1
InChIInChI=1S/C18H19NO3/c1-12(2)21-15-7-5-14(6-8-15)11-19-16-10-13(3)4-9-17(16)22-18(19)20/h4-10,12H,11H2,1-3H3
InChIKeyYXPUFNMWUQXXMH-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.74
Rot. Bonds4

About 5-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-benzoxazol-2-one

5-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-benzoxazol-2-one (PubChem CID 851213) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 5-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-benzoxazol-2-one
PubChem CID851213
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name5-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(Cc3ccc(OC(C)C)cc3)c2c1
InChIInChI=1S/C18H19NO3/c1-12(2)21-15-7-5-14(6-8-15)11-19-16-10-13(3)4-9-17(16)22-18(19)20/h4-10,12H,11H2,1-3H3
InChIKeyYXPUFNMWUQXXMH-UHFFFAOYSA-N
XLogP3.74
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3-benzyl-5-fluorobenzo[d]oxazol-2(3H)-one
CID 52942744
3-[1-(4-Ethoxy-1-methylcyclohexyl)piperidin-4-yl]-6-fluoro-5-methyl-1,3-benzoxazol-2-one
CID 42598358
3-(4-ethoxybenzyl)-1,3-benzoxazol-2(3H)-one
CID 2989877
3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
ethyl 2-(5-methyl-2-oxobenzo[d]oxazol-3(2H)-yl)acetate
CID 2056744
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
3-[(3-Fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 8071109
3-[2-(4-Phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 59630039
3-[(5S)-5-(4-tert-butylphenoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile
CID 46830123
3-benzyl-6-methylbenzo[d]oxazol-2(3H)-one
CID 52950186
6-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one
CID 10408385

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-benzoxazol-2-one (CID 851213) is 5-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-benzoxazol-2-one is Cc1ccc2oc(=O)n(Cc3ccc(OC(C)C)cc3)c2c1.
What is the InChIKey of 5-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is YXPUFNMWUQXXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-12(2)21-15-7-5-14(6-8-15)11-19-16-10-13(3)4-9-17(16)22-18(19)20/h4-10,12H,11H2,1-3H3.
What are the key properties of 5-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-benzoxazol-2-one?
5-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 297.35 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(4-propan-2-yloxyphenyl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 851213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).