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

C31H23N3O3 — CID 95063921

IUPAC1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(-c3ccccc3)nc3ccccc23)O[C@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C31H23N3O3/c1-21(35)34-31(23-13-10-16-25(19-23)36-24-14-6-3-7-15-24)37-30(33-34)27-20-29(22-11-4-2-5-12-22)32-28-18-9-8-17-26(27)28/h2-20,31H,1H3/t31-/m0/s1
InChIKeyBDXIEKWGNHHWKE-HKBQPEDESA-N
MW485.54 g/mol
LogP6.93
Rot. Bonds5

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

1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 95063921) has the molecular formula C31H23N3O3 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID95063921
Molecular FormulaC31H23N3O3
Molecular Weight485.54 g/mol
Exact Mass485.17
IUPAC Name1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(-c3ccccc3)nc3ccccc23)O[C@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C31H23N3O3/c1-21(35)34-31(23-13-10-16-25(19-23)36-24-14-6-3-7-15-24)37-30(33-34)27-20-29(22-11-4-2-5-12-22)32-28-18-9-8-17-26(27)28/h2-20,31H,1H3/t31-/m0/s1
InChIKeyBDXIEKWGNHHWKE-HKBQPEDESA-N
XLogP6.93
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone with MolForge

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Related Compounds

1-[(2S)-5-(2-cyclopropylquinolin-4-yl)-2-(3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92751901
[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate
CID 92751883
[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate
CID 98334473
1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577280
1-[(2R)-2-naphthalen-2-yl-5-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712559
1-[(2R)-2-(2-chlorophenyl)-5-(2-cyclopropylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92751895
1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 93065220
1-[(2R)-2-(4-bromophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 957384
[2-(3-acetyl-2-phenyl-2H-1,3,4-oxadiazol-5-yl)-4-nitrophenyl] acetate
CID 46352223
[4-[(2S)-3-acetyl-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-5-yl]-3-acetyloxyphenyl] acetate
CID 92712728
1-[(2R)-5-(3-bromophenyl)-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92707049
1-[2-(2-chlorophenyl)-2-methyl-5-(2-phenylquinolin-4-yl)-1,3,4-oxadiazol-3-yl]ethanone
CID 22576981

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 95063921) is 1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2cc(-c3ccccc3)nc3ccccc23)O[C@H]1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is BDXIEKWGNHHWKE-HKBQPEDESA-N. The full InChI is InChI=1S/C31H23N3O3/c1-21(35)34-31(23-13-10-16-25(19-23)36-24-14-6-3-7-15-24)37-30(33-34)27-20-29(22-11-4-2-5-12-22)32-28-18-9-8-17-26(27)28/h2-20,31H,1H3/t31-/m0/s1.
What are the key properties of 1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 485.54 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 95063921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).