3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one

C17H15NO4 — CID 2811643

IUPAC3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccc(C(=O)Cn2c(=O)oc3ccc(C)cc32)cc1
InChIInChI=1S/C17H15NO4/c1-11-3-8-16-14(9-11)18(17(20)22-16)10-15(19)12-4-6-13(21-2)7-5-12/h3-9H,10H2,1-2H3
InChIKeyXNQAUQLKKDBKJW-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.79
Rot. Bonds4

About 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one

3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 2811643) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID2811643
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccc(C(=O)Cn2c(=O)oc3ccc(C)cc32)cc1
InChIInChI=1S/C17H15NO4/c1-11-3-8-16-14(9-11)18(17(20)22-16)10-15(19)12-4-6-13(21-2)7-5-12/h3-9H,10H2,1-2H3
InChIKeyXNQAUQLKKDBKJW-UHFFFAOYSA-N
XLogP2.79
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one (CID 2811643) is 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one is COc1ccc(C(=O)Cn2c(=O)oc3ccc(C)cc32)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is XNQAUQLKKDBKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-11-3-8-16-14(9-11)18(17(20)22-16)10-15(19)12-4-6-13(21-2)7-5-12/h3-9H,10H2,1-2H3.
What are the key properties of 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 297.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 2811643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).