3-[(4-fluoroanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one

C18H18FN3O5 — CID 3056160

IUPAC3-[(4-fluoroanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCOc1cc(-c2nn(CNc3ccc(F)cc3)c(=O)o2)cc(OC)c1OC
InChIInChI=1S/C18H18FN3O5/c1-24-14-8-11(9-15(25-2)16(14)26-3)17-21-22(18(23)27-17)10-20-13-6-4-12(19)5-7-13/h4-9,20H,10H2,1-3H3
InChIKeyYBGFMBXWEDJTPR-UHFFFAOYSA-N
MW375.36 g/mol
LogP2.74
Rot. Bonds7

About 3-[(4-fluoroanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one

3-[(4-fluoroanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one (PubChem CID 3056160) has the molecular formula C18H18FN3O5 and a molecular weight of 375.36 g/mol. Its IUPAC name is 3-[(4-fluoroanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(4-fluoroanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one
PubChem CID3056160
Molecular FormulaC18H18FN3O5
Molecular Weight375.36 g/mol
Exact Mass375.12
IUPAC Name3-[(4-fluoroanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCOc1cc(-c2nn(CNc3ccc(F)cc3)c(=O)o2)cc(OC)c1OC
InChIInChI=1S/C18H18FN3O5/c1-24-14-8-11(9-15(25-2)16(14)26-3)17-21-22(18(23)27-17)10-20-13-6-4-12(19)5-7-13/h4-9,20H,10H2,1-3H3
InChIKeyYBGFMBXWEDJTPR-UHFFFAOYSA-N
XLogP2.74
TPSA87.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoroanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(4-fluoroanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one (CID 3056160) is 3-[(4-fluoroanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(4-fluoroanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(4-fluoroanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one is COc1cc(-c2nn(CNc3ccc(F)cc3)c(=O)o2)cc(OC)c1OC.
What is the InChIKey of 3-[(4-fluoroanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is YBGFMBXWEDJTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O5/c1-24-14-8-11(9-15(25-2)16(14)26-3)17-21-22(18(23)27-17)10-20-13-6-4-12(19)5-7-13/h4-9,20H,10H2,1-3H3.
What are the key properties of 3-[(4-fluoroanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one?
3-[(4-fluoroanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 375.36 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoroanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 3056160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).