6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one

C21H19N3O5 — CID 71842821

IUPAC6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(-c3noc(C=Cc4ccc(OC)c(OC)c4)n3)ccc21
InChIInChI=1S/C21H19N3O5/c1-4-24-15-8-7-14(12-17(15)28-21(24)25)20-22-19(29-23-20)10-6-13-5-9-16(26-2)18(11-13)27-3/h5-12H,4H2,1-3H3
InChIKeySWHJAENSIVTNCB-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.85
Rot. Bonds6

About 6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one

6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 71842821) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one
PubChem CID71842821
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(-c3noc(C=Cc4ccc(OC)c(OC)c4)n3)ccc21
InChIInChI=1S/C21H19N3O5/c1-4-24-15-8-7-14(12-17(15)28-21(24)25)20-22-19(29-23-20)10-6-13-5-9-16(26-2)18(11-13)27-3/h5-12H,4H2,1-3H3
InChIKeySWHJAENSIVTNCB-UHFFFAOYSA-N
XLogP3.85
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1-propylquinoxalin-2-one
CID 53065252
5-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
CID 71842801
3-(3,4-dimethoxyphenyl)-5-(2-phenylethenyl)-1,2,4-oxadiazole
CID 2994581
6-[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one
CID 53139277
6-[5-[(E)-2-(2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-dimethylquinoxalin-2-one
CID 53065152
5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-octyl-1,2,4-oxadiazole
CID 53374537
6-[5-[2-(5-methylfuran-2-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-propan-2-yl-1,3-benzoxazol-2-one
CID 71842815
3-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(oxiran-2-ylmethyl)-1,2,4-oxadiazol-5-one
CID 91569165
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1,3-benzoxazole
CID 2729280
3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole
CID 46158001
3-[(3,4-dimethoxyphenyl)methyl]-5-[2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazole
CID 15995429
1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one
CID 71843352

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one (CID 71842821) is 6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(-c3noc(C=Cc4ccc(OC)c(OC)c4)n3)ccc21.
What is the InChIKey of 6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is SWHJAENSIVTNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-4-24-15-8-7-14(12-17(15)28-21(24)25)20-22-19(29-23-20)10-6-13-5-9-16(26-2)18(11-13)27-3/h5-12H,4H2,1-3H3.
What are the key properties of 6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one?
6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 393.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 71842821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).