[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate

C28H23N3O5 — CID 92751883

IUPAC[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@@H]2OC(c3cc(-c4ccccc4)nc4ccccc34)=NN2C(C)=O)ccc1OC(C)=O
InChIInChI=1S/C28H23N3O5/c1-17(32)31-28(20-13-14-25(35-18(2)33)26(15-20)34-3)36-27(30-31)22-16-24(19-9-5-4-6-10-19)29-23-12-8-7-11-21(22)23/h4-16,28H,1-3H3/t28-/m0/s1
InChIKeyDLRHMCMMOWORLJ-NDEPHWFRSA-N
MW481.51 g/mol
LogP5.07
Rot. Bonds5

About [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate

[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate (PubChem CID 92751883) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate
PubChem CID92751883
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@@H]2OC(c3cc(-c4ccccc4)nc4ccccc34)=NN2C(C)=O)ccc1OC(C)=O
InChIInChI=1S/C28H23N3O5/c1-17(32)31-28(20-13-14-25(35-18(2)33)26(15-20)34-3)36-27(30-31)22-16-24(19-9-5-4-6-10-19)29-23-12-8-7-11-21(22)23/h4-16,28H,1-3H3/t28-/m0/s1
InChIKeyDLRHMCMMOWORLJ-NDEPHWFRSA-N
XLogP5.07
TPSA90.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-bromo-6-methoxyphenyl] acetate
CID 98334473
1-[(2S)-2-(3-phenoxyphenyl)-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063921
1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577280
1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 93065220
1-[(2S)-5-(2-cyclopropylquinolin-4-yl)-2-(3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92751901
[3-[3-acetyl-2-(9-ethylcarbazol-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
CID 22577061
[4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate
CID 22577116
[4-[(2S)-3-acetyl-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 92712711
[2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate
CID 95053147
[2-(3-acetyl-2-phenyl-2H-1,3,4-oxadiazol-5-yl)-4-nitrophenyl] acetate
CID 46352223
[2-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]-6-methoxy-4-nitrophenyl] acetate
CID 98334712
[1-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
CID 92751951

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate (CID 92751883) is [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate is COc1cc([C@@H]2OC(c3cc(-c4ccccc4)nc4ccccc34)=NN2C(C)=O)ccc1OC(C)=O.
What is the InChIKey of [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate?
The InChIKey is DLRHMCMMOWORLJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-17(32)31-28(20-13-14-25(35-18(2)33)26(15-20)34-3)36-27(30-31)22-16-24(19-9-5-4-6-10-19)29-23-12-8-7-11-21(22)23/h4-16,28H,1-3H3/t28-/m0/s1.
What are the key properties of [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate?
[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate has a molecular weight of 481.51 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 92751883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).