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

C16H12FNO3 — CID 2811642

IUPAC3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(CC(=O)c3ccc(F)cc3)c2c1
InChIInChI=1S/C16H12FNO3/c1-10-2-7-15-13(8-10)18(16(20)21-15)9-14(19)11-3-5-12(17)6-4-11/h2-8H,9H2,1H3
InChIKeyKWCIBJXQBBBZES-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.92
Rot. Bonds3

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

3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 2811642) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID2811642
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(CC(=O)c3ccc(F)cc3)c2c1
InChIInChI=1S/C16H12FNO3/c1-10-2-7-15-13(8-10)18(16(20)21-15)9-14(19)11-3-5-12(17)6-4-11/h2-8H,9H2,1H3
InChIKeyKWCIBJXQBBBZES-UHFFFAOYSA-N
XLogP2.92
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one (CID 2811642) is 3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one is Cc1ccc2oc(=O)n(CC(=O)c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is KWCIBJXQBBBZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-10-2-7-15-13(8-10)18(16(20)21-15)9-14(19)11-3-5-12(17)6-4-11/h2-8H,9H2,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?
3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 285.27 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 2811642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).