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

C17H14ClIN2O3 — CID 136509861

IUPAC4-[5-(3-chloro-4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodophenol
SMILESCCCOc1ccc(-c2nnc(-c3ccc(O)c(I)c3)o2)cc1Cl
InChIInChI=1S/C17H14ClIN2O3/c1-2-7-23-15-6-4-10(8-12(15)18)16-20-21-17(24-16)11-3-5-14(22)13(19)9-11/h3-6,8-9,22H,2,7H2,1H3
InChIKeyGZEQXLNMRXXYIT-UHFFFAOYSA-N
MW456.67 g/mol
LogP5.16
Rot. Bonds5

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

4-[5-(3-chloro-4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodophenol (PubChem CID 136509861) has the molecular formula C17H14ClIN2O3 and a molecular weight of 456.67 g/mol. Its IUPAC name is 4-[5-(3-chloro-4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodophenol.

Molecular Properties

Compound Name4-[5-(3-chloro-4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodophenol
PubChem CID136509861
Molecular FormulaC17H14ClIN2O3
Molecular Weight456.67 g/mol
Exact Mass455.97
IUPAC Name4-[5-(3-chloro-4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodophenol
SMILESCCCOc1ccc(-c2nnc(-c3ccc(O)c(I)c3)o2)cc1Cl
InChIInChI=1S/C17H14ClIN2O3/c1-2-7-23-15-6-4-10(8-12(15)18)16-20-21-17(24-16)11-3-5-14(22)13(19)9-11/h3-6,8-9,22H,2,7H2,1H3
InChIKeyGZEQXLNMRXXYIT-UHFFFAOYSA-N
XLogP5.16
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 55.16
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

2,5-bis(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazole
CID 95909464
4-[5-(3-chloro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol
CID 136509876
2-(3-chloro-4-propoxyphenyl)furan
CID 168525179
[5-(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 82129884
CID 174570347
CID 174570347
4-(5-amino-1,3,4-oxadiazol-2-yl)-2-ethoxyphenol
CID 137204559
2-amino-2-[5-[5-(3-chloro-4-propoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]butan-1-ol
CID 170107949
2-[5-(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetic acid
CID 82134188
5-chloro-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-iodophenol
CID 136509872
2-[(Z)-1-chloro-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 9032100
5-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]-1,3,4-oxadiazol-2-amine
CID 91681993
2-(4-butoxy-3-methoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 16769325

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodophenol?
The IUPAC name of 4-[5-(3-chloro-4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodophenol (CID 136509861) is 4-[5-(3-chloro-4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodophenol.
What is the SMILES notation for 4-[5-(3-chloro-4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodophenol?
The canonical SMILES for 4-[5-(3-chloro-4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodophenol is CCCOc1ccc(-c2nnc(-c3ccc(O)c(I)c3)o2)cc1Cl.
What is the InChIKey of 4-[5-(3-chloro-4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodophenol?
The InChIKey is GZEQXLNMRXXYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClIN2O3/c1-2-7-23-15-6-4-10(8-12(15)18)16-20-21-17(24-16)11-3-5-14(22)13(19)9-11/h3-6,8-9,22H,2,7H2,1H3.
What are the key properties of 4-[5-(3-chloro-4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodophenol?
4-[5-(3-chloro-4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodophenol has a molecular weight of 456.67 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodophenol is sourced from PubChem (CID 136509861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).