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

C18H15IN2O4 — CID 95074432

IUPAC[2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1[C@@H]1OC(c2ccccc2I)=NN1C(C)=O
InChIInChI=1S/C18H15IN2O4/c1-11(22)21-18(14-8-4-6-10-16(14)24-12(2)23)25-17(20-21)13-7-3-5-9-15(13)19/h3-10,18H,1-2H3/t18-/m0/s1
InChIKeyZCIPNMFCMUSOAF-SFHVURJKSA-N
MW450.23 g/mol
LogP3.46
Rot. Bonds3

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

[2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate (PubChem CID 95074432) has the molecular formula C18H15IN2O4 and a molecular weight of 450.23 g/mol. Its IUPAC name is [2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
PubChem CID95074432
Molecular FormulaC18H15IN2O4
Molecular Weight450.23 g/mol
Exact Mass450.01
IUPAC Name[2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1[C@@H]1OC(c2ccccc2I)=NN1C(C)=O
InChIInChI=1S/C18H15IN2O4/c1-11(22)21-18(14-8-4-6-10-16(14)24-12(2)23)25-17(20-21)13-7-3-5-9-15(13)19/h3-10,18H,1-2H3/t18-/m0/s1
InChIKeyZCIPNMFCMUSOAF-SFHVURJKSA-N
XLogP3.46
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.23
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2S)-3-acetyl-5-(2,4-dichlorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 95074448
[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-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577051
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
1-[(2S)-5-naphthalen-1-yl-2-[2-(naphthalen-1-ylmethoxy)phenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 26984745
[2-[(2S)-3-acetyl-5-(2-methylphenyl)-2H-1,3,4-oxadiazol-2-yl]-4-nitrophenyl] acetate
CID 98222644
[1-[(2S)-3-acetyl-2-(2-chlorophenyl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
CID 92712995
1-[5-(2-ethoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352238
[2-(2-iodophenyl)phenyl] acetate
CID 134890357
[1-[3-acetyl-2-(2,5-dimethylfuran-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
CID 22577284

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate?
The IUPAC name of [2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate (CID 95074432) is [2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate.
What is the SMILES notation for [2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate?
The canonical SMILES for [2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate is CC(=O)Oc1ccccc1[C@@H]1OC(c2ccccc2I)=NN1C(C)=O.
What is the InChIKey of [2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate?
The InChIKey is ZCIPNMFCMUSOAF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H15IN2O4/c1-11(22)21-18(14-8-4-6-10-16(14)24-12(2)23)25-17(20-21)13-7-3-5-9-15(13)19/h3-10,18H,1-2H3/t18-/m0/s1.
What are the key properties of [2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate?
[2-[(2S)-3-acetyl-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate has a molecular weight of 450.23 g/mol, XLogP of 3.46, 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-iodophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl] acetate is sourced from PubChem (CID 95074432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).