5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol

C18H16ClIN2O4 — CID 136509872

IUPAC5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol
SMILESCCOc1ccc(-c2nc(-c3cc(I)c(O)cc3Cl)no2)cc1OCC
InChIInChI=1S/C18H16ClIN2O4/c1-3-24-15-6-5-10(7-16(15)25-4-2)18-21-17(22-26-18)11-8-13(20)14(23)9-12(11)19/h5-9,23H,3-4H2,1-2H3
InChIKeyGHQDWBMMWFXCRZ-UHFFFAOYSA-N
MW486.69 g/mol
LogP5.16
Rot. Bonds6

About 5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol

5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol (PubChem CID 136509872) has the molecular formula C18H16ClIN2O4 and a molecular weight of 486.69 g/mol. Its IUPAC name is 5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol.

Molecular Properties

Compound Name5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol
PubChem CID136509872
Molecular FormulaC18H16ClIN2O4
Molecular Weight486.69 g/mol
Exact Mass485.98
IUPAC Name5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol
SMILESCCOc1ccc(-c2nc(-c3cc(I)c(O)cc3Cl)no2)cc1OCC
InChIInChI=1S/C18H16ClIN2O4/c1-3-24-15-6-5-10(7-16(15)25-4-2)18-21-17(22-26-18)11-8-13(20)14(23)9-12(11)19/h5-9,23H,3-4H2,1-2H3
InChIKeyGHQDWBMMWFXCRZ-UHFFFAOYSA-N
XLogP5.16
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-4-(3,4-diethoxyphenyl)phenol
CID 107663304
4-[5-(3-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol
CID 136509876
[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methanamine
CID 143910304
[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol
CID 25110365
4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroxy-2,3-dihydroinden-1-one
CID 174631933
3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281999
5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole
CID 25110373
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010360
5-[3-ethoxy-4-(2-(18F)fluoroethoxy)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 159007615
5-(3,4-diethoxyphenyl)-3-(1-methyl-2,3-dihydroindol-4-yl)-1,2,4-oxadiazole
CID 59145467
5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole
CID 58344618
5-[3-[4-[(dimethylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxyphenol
CID 70928046

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol?
The IUPAC name of 5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol (CID 136509872) is 5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol.
What is the SMILES notation for 5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol?
The canonical SMILES for 5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol is CCOc1ccc(-c2nc(-c3cc(I)c(O)cc3Cl)no2)cc1OCC.
What is the InChIKey of 5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol?
The InChIKey is GHQDWBMMWFXCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClIN2O4/c1-3-24-15-6-5-10(7-16(15)25-4-2)18-21-17(22-26-18)11-8-13(20)14(23)9-12(11)19/h5-9,23H,3-4H2,1-2H3.
What are the key properties of 5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol?
5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol has a molecular weight of 486.69 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol is sourced from PubChem (CID 136509872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).