4-[3-[4-(3-iodophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol

C20H13IN2O3 — CID 138605873

IUPAC4-[3-[4-(3-iodophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1ccc(-c2nc(-c3ccc(Oc4cccc(I)c4)cc3)no2)cc1
InChIInChI=1S/C20H13IN2O3/c21-15-2-1-3-18(12-15)25-17-10-6-13(7-11-17)19-22-20(26-23-19)14-4-8-16(24)9-5-14/h1-12,24H
InChIKeyFJSXGHZZDKMBAC-UHFFFAOYSA-N
MW456.24 g/mol
LogP5.51
Rot. Bonds4

About 4-[3-[4-(3-iodophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol

4-[3-[4-(3-iodophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 138605873) has the molecular formula C20H13IN2O3 and a molecular weight of 456.24 g/mol. Its IUPAC name is 4-[3-[4-(3-iodophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-[3-[4-(3-iodophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol
PubChem CID138605873
Molecular FormulaC20H13IN2O3
Molecular Weight456.24 g/mol
Exact Mass456.00
IUPAC Name4-[3-[4-(3-iodophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1ccc(-c2nc(-c3ccc(Oc4cccc(I)c4)cc3)no2)cc1
InChIInChI=1S/C20H13IN2O3/c21-15-2-1-3-18(12-15)25-17-10-6-13(7-11-17)19-22-20(26-23-19)14-4-8-16(24)9-5-14/h1-12,24H
InChIKeyFJSXGHZZDKMBAC-UHFFFAOYSA-N
XLogP5.51
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.24
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 3971875
3-methyl-4-[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 172890266
3,5-bis(4-iodophenyl)-1,2,4-oxadiazole
CID 21231936
1-iodo-3-[3-[4-(3-iodophenoxy)phenoxy]phenoxy]benzene
CID 22494556
4-[3-[4-(3-aminopropoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol;hydrochloride
CID 155538089
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
N-[4-[4-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]acetamide
CID 53103317
4-iodo-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885977
2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136961491
4-[3-(4-cyclopentyloxyphenyl)-1,2,4-oxadiazol-5-yl]phenol;[4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 163773517
4-bromo-2-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809735
4-[5-(3-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136690616

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-iodophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-[3-[4-(3-iodophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol (CID 138605873) is 4-[3-[4-(3-iodophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-[3-[4-(3-iodophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-[3-[4-(3-iodophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol is Oc1ccc(-c2nc(-c3ccc(Oc4cccc(I)c4)cc3)no2)cc1.
What is the InChIKey of 4-[3-[4-(3-iodophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is FJSXGHZZDKMBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13IN2O3/c21-15-2-1-3-18(12-15)25-17-10-6-13(7-11-17)19-22-20(26-23-19)14-4-8-16(24)9-5-14/h1-12,24H.
What are the key properties of 4-[3-[4-(3-iodophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol?
4-[3-[4-(3-iodophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 456.24 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-iodophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 138605873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).