1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C18H16BrIN2O4 — CID 98334382

IUPAC1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(OC)c([C@@H]2OC(c3cccc(I)c3)=NN2C(C)=O)cc1Br
InChIInChI=1S/C18H16BrIN2O4/c1-10(23)22-18(13-8-14(19)16(25-3)9-15(13)24-2)26-17(21-22)11-5-4-6-12(20)7-11/h4-9,18H,1-3H3/t18-/m0/s1
InChIKeyYAJCOUWWLQEWCT-SFHVURJKSA-N
MW531.14 g/mol
LogP4.31
Rot. Bonds4

About 1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 98334382) has the molecular formula C18H16BrIN2O4 and a molecular weight of 531.14 g/mol. Its IUPAC name is 1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID98334382
Molecular FormulaC18H16BrIN2O4
Molecular Weight531.14 g/mol
Exact Mass529.93
IUPAC Name1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(OC)c([C@@H]2OC(c3cccc(I)c3)=NN2C(C)=O)cc1Br
InChIInChI=1S/C18H16BrIN2O4/c1-10(23)22-18(13-8-14(19)16(25-3)9-15(13)24-2)26-17(21-22)11-5-4-6-12(20)7-11/h4-9,18H,1-3H3/t18-/m0/s1
InChIKeyYAJCOUWWLQEWCT-SFHVURJKSA-N
XLogP4.31
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.14
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-chlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577021
1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577051
1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 40772003
1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 94045757
1-[(2R)-5-(3-bromophenyl)-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92707049
1-[(2R)-5-(3-bromophenyl)-2-(furan-2-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063798
1-[(2R)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053093
1-[(2S)-5-(3-bromophenyl)-2-(furan-2-yl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95063797
1-[(2S)-2-(2-hydroxy-3-methoxyphenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053092
1-[5-(3-methoxyphenyl)-2-(2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352268
1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 93065220
1-[2-(2-phenylquinolin-4-yl)-5-(2,3,4-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577280

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 98334382) is 1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1cc(OC)c([C@@H]2OC(c3cccc(I)c3)=NN2C(C)=O)cc1Br.
What is the InChIKey of 1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is YAJCOUWWLQEWCT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16BrIN2O4/c1-10(23)22-18(13-8-14(19)16(25-3)9-15(13)24-2)26-17(21-22)11-5-4-6-12(20)7-11/h4-9,18H,1-3H3/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 531.14 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 98334382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).