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

C18H14Cl2N2O4 — CID 95074448

IUPAC[2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1[C@@H]1OC(c2ccc(Cl)cc2Cl)=NN1C(C)=O
InChIInChI=1S/C18H14Cl2N2O4/c1-10(23)22-18(14-5-3-4-6-16(14)25-11(2)24)26-17(21-22)13-8-7-12(19)9-15(13)20/h3-9,18H,1-2H3/t18-/m0/s1
InChIKeyRCCZSWITRXQVEA-SFHVURJKSA-N
MW393.23 g/mol
LogP4.16
Rot. Bonds3

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

[2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate (PubChem CID 95074448) has the molecular formula C18H14Cl2N2O4 and a molecular weight of 393.23 g/mol. Its IUPAC name is [2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
PubChem CID95074448
Molecular FormulaC18H14Cl2N2O4
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name[2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1[C@@H]1OC(c2ccc(Cl)cc2Cl)=NN1C(C)=O
InChIInChI=1S/C18H14Cl2N2O4/c1-10(23)22-18(14-5-3-4-6-16(14)25-11(2)24)26-17(21-22)13-8-7-12(19)9-15(13)20/h3-9,18H,1-2H3/t18-/m0/s1
InChIKeyRCCZSWITRXQVEA-SFHVURJKSA-N
XLogP4.16
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.16
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

[2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 95074432
[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
[2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate
CID 22577114
[1-[(2S)-3-acetyl-2-(2-chlorophenyl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
CID 92712995
[2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate
CID 95053147
1-[5-(2,4-dichlorophenyl)-2-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352179
[2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
CID 98222644
1-[(2R)-2-(2-chlorophenyl)-5-[(2,4-dichlorophenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92715520
1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053092
1-[(2R)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053093
N-[[3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]methyl]-N-phenylacetamide
CID 22577175

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate?
The IUPAC name of [2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate (CID 95074448) is [2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate.
What is the SMILES notation for [2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate?
The canonical SMILES for [2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate is CC(=O)Oc1ccccc1[C@@H]1OC(c2ccc(Cl)cc2Cl)=NN1C(C)=O.
What is the InChIKey of [2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate?
The InChIKey is RCCZSWITRXQVEA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4/c1-10(23)22-18(14-5-3-4-6-16(14)25-11(2)24)26-17(21-22)13-8-7-12(19)9-15(13)20/h3-9,18H,1-2H3/t18-/m0/s1.
What are the key properties of [2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate?
[2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate has a molecular weight of 393.23 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate is sourced from PubChem (CID 95074448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).