[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate

C26H23N3O6 — CID 55460149

IUPAC[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate
SMILESCOc1ccc(-c2noc(COC(=O)C(NC(=O)c3ccccc3)c3ccccc3)n2)cc1OC
InChIInChI=1S/C26H23N3O6/c1-32-20-14-13-19(15-21(20)33-2)24-27-22(35-29-24)16-34-26(31)23(17-9-5-3-6-10-17)28-25(30)18-11-7-4-8-12-18/h3-15,23H,16H2,1-2H3,(H,28,30)
InChIKeyJWVVGPSMMLNSFA-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.97
Rot. Bonds9

About [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate (PubChem CID 55460149) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate
PubChem CID55460149
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate
SMILESCOc1ccc(-c2noc(COC(=O)C(NC(=O)c3ccccc3)c3ccccc3)n2)cc1OC
InChIInChI=1S/C26H23N3O6/c1-32-20-14-13-19(15-21(20)33-2)24-27-22(35-29-24)16-34-26(31)23(17-9-5-3-6-10-17)28-25(30)18-11-7-4-8-12-18/h3-15,23H,16H2,1-2H3,(H,28,30)
InChIKeyJWVVGPSMMLNSFA-UHFFFAOYSA-N
XLogP3.97
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate with MolForge

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Related Compounds

[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-benzamido-2-phenylacetate
CID 55460140
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
(2R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylbutanamide
CID 7425580
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 9487673
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-oxo-1-pyridinyl)acetate
CID 9458063
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2-methylbenzoyl)amino]propanoate
CID 33091507
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate
CID 9485299
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678802
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(4-fluorophenyl)methoxy]benzoate
CID 29362114
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-bromophenyl)acetate
CID 29356006
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 6492243

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate (CID 55460149) is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate is COc1ccc(-c2noc(COC(=O)C(NC(=O)c3ccccc3)c3ccccc3)n2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate?
The InChIKey is JWVVGPSMMLNSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-32-20-14-13-19(15-21(20)33-2)24-27-22(35-29-24)16-34-26(31)23(17-9-5-3-6-10-17)28-25(30)18-11-7-4-8-12-18/h3-15,23H,16H2,1-2H3,(H,28,30).
What are the key properties of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate?
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate has a molecular weight of 473.49 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate is sourced from PubChem (CID 55460149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).