1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C22H26N2O8 — CID 41134614

IUPAC1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(C2=NN(C(C)=O)[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OC
InChIInChI=1S/C22H26N2O8/c1-12(25)24-22(14-10-17(28-4)20(31-7)18(11-14)29-5)32-21(23-24)13-8-15(26-2)19(30-6)16(9-13)27-3/h8-11,22H,1-7H3/t22-/m0/s1
InChIKeyMQNUQTPEQADAKH-QFIPXVFZSA-N
MW446.46 g/mol
LogP2.98
Rot. Bonds8

About 1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 41134614) has the molecular formula C22H26N2O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is 1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID41134614
Molecular FormulaC22H26N2O8
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(C2=NN(C(C)=O)[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OC
InChIInChI=1S/C22H26N2O8/c1-12(25)24-22(14-10-17(28-4)20(31-7)18(11-14)29-5)32-21(23-24)13-8-15(26-2)19(30-6)16(9-13)27-3/h8-11,22H,1-7H3/t22-/m0/s1
InChIKeyMQNUQTPEQADAKH-QFIPXVFZSA-N
XLogP2.98
TPSA97.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 94045757
1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 93065220
methyl 5-[4-(dimethylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazole-3-carboxylate
CID 11811759
1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53004066
[4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate
CID 92712878
1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063907
[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate
CID 98334473
1-[(2R)-2,5-bis(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 752951
1-[(2S)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 98288027
1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 40772003
1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053152
[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate
CID 92751883

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 41134614) is 1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1cc(C2=NN(C(C)=O)[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OC.
What is the InChIKey of 1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is MQNUQTPEQADAKH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26N2O8/c1-12(25)24-22(14-10-17(28-4)20(31-7)18(11-14)29-5)32-21(23-24)13-8-15(26-2)19(30-6)16(9-13)27-3/h8-11,22H,1-7H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 446.46 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 41134614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).