4-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one

C16H13FN2O3 — CID 3228081

IUPAC4-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(-c2noc(=O)n2Cc2ccccc2F)cc1
InChIInChI=1S/C16H13FN2O3/c1-21-13-8-6-11(7-9-13)15-18-22-16(20)19(15)10-12-4-2-3-5-14(12)17/h2-9H,10H2,1H3
InChIKeyDEHBYIXEZJFFOU-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.70
Rot. Bonds4

About 4-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one

4-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one (PubChem CID 3228081) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one
PubChem CID3228081
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name4-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(-c2noc(=O)n2Cc2ccccc2F)cc1
InChIInChI=1S/C16H13FN2O3/c1-21-13-8-6-11(7-9-13)15-18-22-16(20)19(15)10-12-4-2-3-5-14(12)17/h2-9H,10H2,1H3
InChIKeyDEHBYIXEZJFFOU-UHFFFAOYSA-N
XLogP2.70
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one (CID 3228081) is 4-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one is COc1ccc(-c2noc(=O)n2Cc2ccccc2F)cc1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is DEHBYIXEZJFFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3/c1-21-13-8-6-11(7-9-13)15-18-22-16(20)19(15)10-12-4-2-3-5-14(12)17/h2-9H,10H2,1H3.
What are the key properties of 4-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one?
4-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 300.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 3228081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).