3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one

C18H17NO4 — CID 2117176

IUPAC3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCCOc1ccc(C(C)=O)cc1Cn1c(=O)oc2ccccc21
InChIInChI=1S/C18H17NO4/c1-3-22-16-9-8-13(12(2)20)10-14(16)11-19-15-6-4-5-7-17(15)23-18(19)21/h4-10H,3,11H2,1-2H3
InChIKeyAFQNFIUVHKWKGD-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.24
Rot. Bonds5

About 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one

3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one (PubChem CID 2117176) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one
PubChem CID2117176
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCCOc1ccc(C(C)=O)cc1Cn1c(=O)oc2ccccc21
InChIInChI=1S/C18H17NO4/c1-3-22-16-9-8-13(12(2)20)10-14(16)11-19-15-6-4-5-7-17(15)23-18(19)21/h4-10H,3,11H2,1-2H3
InChIKeyAFQNFIUVHKWKGD-UHFFFAOYSA-N
XLogP3.24
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one (CID 2117176) is 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one is CCOc1ccc(C(C)=O)cc1Cn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is AFQNFIUVHKWKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-3-22-16-9-8-13(12(2)20)10-14(16)11-19-15-6-4-5-7-17(15)23-18(19)21/h4-10H,3,11H2,1-2H3.
What are the key properties of 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one?
3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 311.34 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 2117176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).