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

C22H17ClN2O4 — CID 92712995

IUPAC[1-[(2S)-3-acetyl-2-(2-chlorophenyl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2ccccc2c1C1=NN(C(C)=O)[C@H](c2ccccc2Cl)O1
InChIInChI=1S/C22H17ClN2O4/c1-13(26)25-22(17-9-5-6-10-18(17)23)29-21(24-25)20-16-8-4-3-7-15(16)11-12-19(20)28-14(2)27/h3-12,22H,1-2H3/t22-/m0/s1
InChIKeyTZGHKPCFEACRLJ-QFIPXVFZSA-N
MW408.84 g/mol
LogP4.66
Rot. Bonds3

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

[1-[(2S)-3-acetyl-2-(2-chlorophenyl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate (PubChem CID 92712995) has the molecular formula C22H17ClN2O4 and a molecular weight of 408.84 g/mol. Its IUPAC name is [1-[(2S)-3-acetyl-2-(2-chlorophenyl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[1-[(2S)-3-acetyl-2-(2-chlorophenyl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
PubChem CID92712995
Molecular FormulaC22H17ClN2O4
Molecular Weight408.84 g/mol
Exact Mass408.09
IUPAC Name[1-[(2S)-3-acetyl-2-(2-chlorophenyl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2ccccc2c1C1=NN(C(C)=O)[C@H](c2ccccc2Cl)O1
InChIInChI=1S/C22H17ClN2O4/c1-13(26)25-22(17-9-5-6-10-18(17)23)29-21(24-25)20-16-8-4-3-7-15(16)11-12-19(20)28-14(2)27/h3-12,22H,1-2H3/t22-/m0/s1
InChIKeyTZGHKPCFEACRLJ-QFIPXVFZSA-N
XLogP4.66
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-acetyl-2-(2,5-dimethylfuran-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
CID 22577284
[1-[(2R)-3-acetyl-2-(2-methylquinolin-4-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
CID 92751951
[1-[(2S)-3-acetyl-5-(5-methylfuran-2-yl)-2H-1,3,4-oxadiazol-2-yl]naphthalen-2-yl] acetate
CID 92712729
[1-[(2R)-3-acetyl-2-[4-[(3-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
CID 92713026
[2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 95074448
1-[(2S)-2-(2-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 985876
[2-[(2R)-3-acetyl-5-(4-fluorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 850776
[3-[3-acetyl-5-(2-hydroxyphenyl)-2H-1,3,4-oxadiazol-2-yl]-2-acetyloxyphenyl] acetate
CID 135624448
1-[(2R)-2-(2-chlorophenyl)-5-(2-cyclopropylquinolin-4-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92751895
[2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 95074432
1-[(2R)-2-(2-chlorophenyl)-5-[(2,4-dichlorophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92715520
1-[(2R)-5-(4-fluorophenyl)-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053043

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-3-acetyl-2-(2-chlorophenyl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate?
The IUPAC name of [1-[(2S)-3-acetyl-2-(2-chlorophenyl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate (CID 92712995) is [1-[(2S)-3-acetyl-2-(2-chlorophenyl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate.
What is the SMILES notation for [1-[(2S)-3-acetyl-2-(2-chlorophenyl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate?
The canonical SMILES for [1-[(2S)-3-acetyl-2-(2-chlorophenyl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate is CC(=O)Oc1ccc2ccccc2c1C1=NN(C(C)=O)[C@H](c2ccccc2Cl)O1.
What is the InChIKey of [1-[(2S)-3-acetyl-2-(2-chlorophenyl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate?
The InChIKey is TZGHKPCFEACRLJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17ClN2O4/c1-13(26)25-22(17-9-5-6-10-18(17)23)29-21(24-25)20-16-8-4-3-7-15(16)11-12-19(20)28-14(2)27/h3-12,22H,1-2H3/t22-/m0/s1.
What are the key properties of [1-[(2S)-3-acetyl-2-(2-chlorophenyl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate?
[1-[(2S)-3-acetyl-2-(2-chlorophenyl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate has a molecular weight of 408.84 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-3-acetyl-2-(2-chlorophenyl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate is sourced from PubChem (CID 92712995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).