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

C17H16N2O4 — CID 93065220

IUPAC1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc([C@@H]2OC(c3ccccc3)=NN2C(C)=O)ccc1O
InChIInChI=1S/C17H16N2O4/c1-11(20)19-17(13-8-9-14(21)15(10-13)22-2)23-16(18-19)12-6-4-3-5-7-12/h3-10,17,21H,1-2H3/t17-/m0/s1
InChIKeyDNRDEUTVSLWTAW-KRWDZBQOSA-N
MW312.33 g/mol
LogP2.64
Rot. Bonds3

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

1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 93065220) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID93065220
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc([C@@H]2OC(c3ccccc3)=NN2C(C)=O)ccc1O
InChIInChI=1S/C17H16N2O4/c1-11(20)19-17(13-8-9-14(21)15(10-13)22-2)23-16(18-19)12-6-4-3-5-7-12/h3-10,17,21H,1-2H3/t17-/m0/s1
InChIKeyDNRDEUTVSLWTAW-KRWDZBQOSA-N
XLogP2.64
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53004066
1-[(2R)-2-(4-methylphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53465288
1-[(2R)-2-naphthalen-2-yl-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712559
1-[(2R)-2-(4-bromophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 957384
1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 41134614
1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53019724
1-[2-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53019708
[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate
CID 92751883
1-(2-phenyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl)ethanone
CID 54578785
1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 94045757
1-[(2R)-2,5-bis(4-methylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 752951
1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053152

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 93065220) is 1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1cc([C@@H]2OC(c3ccccc3)=NN2C(C)=O)ccc1O.
What is the InChIKey of 1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is DNRDEUTVSLWTAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-11(20)19-17(13-8-9-14(21)15(10-13)22-2)23-16(18-19)12-6-4-3-5-7-12/h3-10,17,21H,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 312.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 93065220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).