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

C18H18N2O5 — CID 95053092

IUPAC1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccccc1C1=NN(C(C)=O)[C@H](c2cccc(OC)c2O)O1
InChIInChI=1S/C18H18N2O5/c1-11(21)20-18(13-8-6-10-15(24-3)16(13)22)25-17(19-20)12-7-4-5-9-14(12)23-2/h4-10,18,22H,1-3H3/t18-/m0/s1
InChIKeyJQKYAAPZQXKSGA-SFHVURJKSA-N
MW342.35 g/mol
LogP2.65
Rot. Bonds4

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

1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 95053092) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID95053092
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccccc1C1=NN(C(C)=O)[C@H](c2cccc(OC)c2O)O1
InChIInChI=1S/C18H18N2O5/c1-11(21)20-18(13-8-6-10-15(24-3)16(13)22)25-17(19-20)12-7-4-5-9-14(12)23-2/h4-10,18,22H,1-3H3/t18-/m0/s1
InChIKeyJQKYAAPZQXKSGA-SFHVURJKSA-N
XLogP2.65
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053093
1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053152
[3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 135624448
[2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 95074432
1-[(2S)-5-naphthalen-1-yl-2-[2-(naphthalen-1-ylmethoxy)phenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 26984745
1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577051
1-[2-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53019708
1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352238
1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 93065220
[2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate
CID 53020470
[2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 95074448
[2-[(2R)-3-acetyl-5-(4-fluorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 850776

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 95053092) is 1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1ccccc1C1=NN(C(C)=O)[C@H](c2cccc(OC)c2O)O1.
What is the InChIKey of 1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is JQKYAAPZQXKSGA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-11(21)20-18(13-8-6-10-15(24-3)16(13)22)25-17(19-20)12-7-4-5-9-14(12)23-2/h4-10,18,22H,1-3H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 342.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 95053092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).