[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C22H22N2O8 — CID 35792891

IUPAC[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCOc1cc(-c2nnc(COC(=O)Cc3ccc4c(c3)OCCO4)o2)cc(OC)c1OC
InChIInChI=1S/C22H22N2O8/c1-26-17-10-14(11-18(27-2)21(17)28-3)22-24-23-19(32-22)12-31-20(25)9-13-4-5-15-16(8-13)30-7-6-29-15/h4-5,8,10-11H,6-7,9,12H2,1-3H3
InChIKeyGNVQLUUFXXAPLJ-UHFFFAOYSA-N
MW442.42 g/mol
LogP2.82
Rot. Bonds8

About [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 35792891) has the molecular formula C22H22N2O8 and a molecular weight of 442.42 g/mol. Its IUPAC name is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

Compound Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
PubChem CID35792891
Molecular FormulaC22H22N2O8
Molecular Weight442.42 g/mol
Exact Mass442.14
IUPAC Name[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCOc1cc(-c2nnc(COC(=O)Cc3ccc4c(c3)OCCO4)o2)cc(OC)c1OC
InChIInChI=1S/C22H22N2O8/c1-26-17-10-14(11-18(27-2)21(17)28-3)22-24-23-19(32-22)12-31-20(25)9-13-4-5-15-16(8-13)30-7-6-29-15/h4-5,8,10-11H,6-7,9,12H2,1-3H3
InChIKeyGNVQLUUFXXAPLJ-UHFFFAOYSA-N
XLogP2.82
TPSA111.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-methylfuran-2-carboxylate
CID 25102415
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
CID 7146445
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-hydroxybenzoate
CID 7477680
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 45352813
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
CID 7971468
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethylbenzoate
CID 7793900
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 16536546
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chloro-2-methylphenoxy)acetate
CID 35779307
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 27189410
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-difluorobenzoate
CID 7951432
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-hydroxy-4-methylbenzoate
CID 7567448
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-fluoro-4-methoxybenzoate
CID 7887694

Frequently Asked Questions

What is the IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The IUPAC name of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 35792891) is [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.
What is the SMILES notation for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The canonical SMILES for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is COc1cc(-c2nnc(COC(=O)Cc3ccc4c(c3)OCCO4)o2)cc(OC)c1OC.
What is the InChIKey of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The InChIKey is GNVQLUUFXXAPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O8/c1-26-17-10-14(11-18(27-2)21(17)28-3)22-24-23-19(32-22)12-31-20(25)9-13-4-5-15-16(8-13)30-7-6-29-15/h4-5,8,10-11H,6-7,9,12H2,1-3H3.
What are the key properties of [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 442.42 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 35792891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).