2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole

C19H13FN4O4 — CID 53153690

IUPAC2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(Cc3nc(-c4ccc5c(c4)OCO5)no3)o2)cc1F
InChIInChI=1S/C19H13FN4O4/c1-10-2-3-12(6-13(10)20)19-23-22-17(27-19)8-16-21-18(24-28-16)11-4-5-14-15(7-11)26-9-25-14/h2-7H,8-9H2,1H3
InChIKeyREGYIGXIKDFCFV-UHFFFAOYSA-N
MW380.34 g/mol
LogP3.55
Rot. Bonds4

About 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole

2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 53153690) has the molecular formula C19H13FN4O4 and a molecular weight of 380.34 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole
PubChem CID53153690
Molecular FormulaC19H13FN4O4
Molecular Weight380.34 g/mol
Exact Mass380.09
IUPAC Name2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(Cc3nc(-c4ccc5c(c4)OCO5)no3)o2)cc1F
InChIInChI=1S/C19H13FN4O4/c1-10-2-3-12(6-13(10)20)19-23-22-17(27-19)8-16-21-18(24-28-16)11-4-5-14-15(7-11)26-9-25-14/h2-7H,8-9H2,1H3
InChIKeyREGYIGXIKDFCFV-UHFFFAOYSA-N
XLogP3.55
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole (CID 53153690) is 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(Cc3nc(-c4ccc5c(c4)OCO5)no3)o2)cc1F.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is REGYIGXIKDFCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O4/c1-10-2-3-12(6-13(10)20)19-23-22-17(27-19)8-16-21-18(24-28-16)11-4-5-14-15(7-11)26-9-25-14/h2-7H,8-9H2,1H3.
What are the key properties of 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole?
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 380.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 53153690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).