2-(3,4-dimethylphenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide

C27H27N3O6 — CID 30331308

IUPAC2-(3,4-dimethylphenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
SMILESCOc1cc(-c2noc(-c3ccccc3NC(=O)COc3ccc(C)c(C)c3)n2)cc(OC)c1OC
InChIInChI=1S/C27H27N3O6/c1-16-10-11-19(12-17(16)2)35-15-24(31)28-21-9-7-6-8-20(21)27-29-26(30-36-27)18-13-22(32-3)25(34-5)23(14-18)33-4/h6-14H,15H2,1-5H3,(H,28,31)
InChIKeyNNPUSICBBNGDFF-UHFFFAOYSA-N
MW489.53 g/mol
LogP5.06
Rot. Bonds9

About 2-(3,4-dimethylphenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide

2-(3,4-dimethylphenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide (PubChem CID 30331308) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
PubChem CID30331308
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name2-(3,4-dimethylphenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
SMILESCOc1cc(-c2noc(-c3ccccc3NC(=O)COc3ccc(C)c(C)c3)n2)cc(OC)c1OC
InChIInChI=1S/C27H27N3O6/c1-16-10-11-19(12-17(16)2)35-15-24(31)28-21-9-7-6-8-20(21)27-29-26(30-36-27)18-13-22(32-3)25(34-5)23(14-18)33-4/h6-14H,15H2,1-5H3,(H,28,31)
InChIKeyNNPUSICBBNGDFF-UHFFFAOYSA-N
XLogP5.06
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 43903836
2-(3,5-dimethylphenoxy)-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 30331365
2-(3-methylphenoxy)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]acetamide
CID 20896070
2-phenoxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]acetamide
CID 4896404
2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 43903830
4-methyl-3-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 30330219
1-phenyl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopentane-1-carboxamide
CID 30334358
N-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]-2-(4-methoxyphenoxy)acetamide
CID 30331853
2-(3-methylphenoxy)-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]acetamide
CID 30331126
3-methyl-4-nitro-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 30330268
N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-(2-nitrophenoxy)acetamide
CID 30331766
2-[3-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-N-(2-methylphenyl)acetamide
CID 45032483

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide (CID 30331308) is 2-(3,4-dimethylphenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide is COc1cc(-c2noc(-c3ccccc3NC(=O)COc3ccc(C)c(C)c3)n2)cc(OC)c1OC.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide?
The InChIKey is NNPUSICBBNGDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-16-10-11-19(12-17(16)2)35-15-24(31)28-21-9-7-6-8-20(21)27-29-26(30-36-27)18-13-22(32-3)25(34-5)23(14-18)33-4/h6-14H,15H2,1-5H3,(H,28,31).
What are the key properties of 2-(3,4-dimethylphenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide?
2-(3,4-dimethylphenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide has a molecular weight of 489.53 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 30331308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).