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

C19H17ClN2O5 — CID 95053147

IUPAC[2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate
SMILESCOc1ccc([C@H]2OC(c3cc(Cl)ccc3OC(C)=O)=NN2C(C)=O)cc1
InChIInChI=1S/C19H17ClN2O5/c1-11(23)22-19(13-4-7-15(25-3)8-5-13)27-18(21-22)16-10-14(20)6-9-17(16)26-12(2)24/h4-10,19H,1-3H3/t19-/m1/s1
InChIKeyBNHJRMMGLURKFV-LJQANCHMSA-N
MW388.81 g/mol
LogP3.51
Rot. Bonds4

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

[2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate (PubChem CID 95053147) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is [2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate.

Molecular Properties

Compound Name[2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate
PubChem CID95053147
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Name[2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate
SMILESCOc1ccc([C@H]2OC(c3cc(Cl)ccc3OC(C)=O)=NN2C(C)=O)cc1
InChIInChI=1S/C19H17ClN2O5/c1-11(23)22-19(13-4-7-15(25-3)8-5-13)27-18(21-22)16-10-14(20)6-9-17(16)26-12(2)24/h4-10,19H,1-3H3/t19-/m1/s1
InChIKeyBNHJRMMGLURKFV-LJQANCHMSA-N
XLogP3.51
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate
CID 22577116
[2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate
CID 22577114
[2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 46352240
[2-(3-acetyl-2-phenyl-2H-1,3,4-oxadiazol-5-yl)-4-nitrophenyl] acetate
CID 46352223
[2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 95074448
[2-[2-(4-acetamidophenyl)-3-acetyl-2H-1,3,4-oxadiazol-5-yl]-6-methoxyphenyl] acetate
CID 53020470
[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate
CID 92751883
[3-[3-acetyl-2-(9-ethylcarbazol-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
CID 22577061
1-[(2S)-5-(3,5-dinitrophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063907
[2-[(3R)-2-acetyl-3-(4-acetyloxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] acetate
CID 40870382
[4-(3-acetyl-5-pyridin-4-yl-2H-1,3,4-oxadiazol-2-yl)phenyl] acetate
CID 71525299
1-[(2R)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]propan-1-one
CID 957372

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate?
The IUPAC name of [2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate (CID 95053147) is [2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate.
What is the SMILES notation for [2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate?
The canonical SMILES for [2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate is COc1ccc([C@H]2OC(c3cc(Cl)ccc3OC(C)=O)=NN2C(C)=O)cc1.
What is the InChIKey of [2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate?
The InChIKey is BNHJRMMGLURKFV-LJQANCHMSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c1-11(23)22-19(13-4-7-15(25-3)8-5-13)27-18(21-22)16-10-14(20)6-9-17(16)26-12(2)24/h4-10,19H,1-3H3/t19-/m1/s1.
What are the key properties of [2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate?
[2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate has a molecular weight of 388.81 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate is sourced from PubChem (CID 95053147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).