4-(2-iodo-4,5-dimethoxyphenyl)-5-(2-iodophenyl)-1,2-oxazole

C17H13I2NO3 — CID 11249589

IUPAC4-(2-iodo-4,5-dimethoxyphenyl)-5-(2-iodophenyl)-1,2-oxazole
SMILESCOc1cc(I)c(-c2cnoc2-c2ccccc2I)cc1OC
InChIInChI=1S/C17H13I2NO3/c1-21-15-7-11(14(19)8-16(15)22-2)12-9-20-23-17(12)10-5-3-4-6-13(10)18/h3-9H,1-2H3
InChIKeyBHBFHYDECNIOHR-UHFFFAOYSA-N
MW533.10 g/mol
LogP5.24
Rot. Bonds4

About 4-(2-iodo-4,5-dimethoxyphenyl)-5-(2-iodophenyl)-1,2-oxazole

4-(2-iodo-4,5-dimethoxyphenyl)-5-(2-iodophenyl)-1,2-oxazole (PubChem CID 11249589) has the molecular formula C17H13I2NO3 and a molecular weight of 533.10 g/mol. Its IUPAC name is 4-(2-iodo-4,5-dimethoxyphenyl)-5-(2-iodophenyl)-1,2-oxazole.

Molecular Properties

Compound Name4-(2-iodo-4,5-dimethoxyphenyl)-5-(2-iodophenyl)-1,2-oxazole
PubChem CID11249589
Molecular FormulaC17H13I2NO3
Molecular Weight533.10 g/mol
Exact Mass532.90
IUPAC Name4-(2-iodo-4,5-dimethoxyphenyl)-5-(2-iodophenyl)-1,2-oxazole
SMILESCOc1cc(I)c(-c2cnoc2-c2ccccc2I)cc1OC
InChIInChI=1S/C17H13I2NO3/c1-21-15-7-11(14(19)8-16(15)22-2)12-9-20-23-17(12)10-5-3-4-6-13(10)18/h3-9H,1-2H3
InChIKeyBHBFHYDECNIOHR-UHFFFAOYSA-N
XLogP5.24
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.10
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-iodo-4,5-dimethoxyphenyl)-5-(2-iodophenyl)-1,2-oxazole?
The IUPAC name of 4-(2-iodo-4,5-dimethoxyphenyl)-5-(2-iodophenyl)-1,2-oxazole (CID 11249589) is 4-(2-iodo-4,5-dimethoxyphenyl)-5-(2-iodophenyl)-1,2-oxazole.
What is the SMILES notation for 4-(2-iodo-4,5-dimethoxyphenyl)-5-(2-iodophenyl)-1,2-oxazole?
The canonical SMILES for 4-(2-iodo-4,5-dimethoxyphenyl)-5-(2-iodophenyl)-1,2-oxazole is COc1cc(I)c(-c2cnoc2-c2ccccc2I)cc1OC.
What is the InChIKey of 4-(2-iodo-4,5-dimethoxyphenyl)-5-(2-iodophenyl)-1,2-oxazole?
The InChIKey is BHBFHYDECNIOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13I2NO3/c1-21-15-7-11(14(19)8-16(15)22-2)12-9-20-23-17(12)10-5-3-4-6-13(10)18/h3-9H,1-2H3.
What are the key properties of 4-(2-iodo-4,5-dimethoxyphenyl)-5-(2-iodophenyl)-1,2-oxazole?
4-(2-iodo-4,5-dimethoxyphenyl)-5-(2-iodophenyl)-1,2-oxazole has a molecular weight of 533.10 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodo-4,5-dimethoxyphenyl)-5-(2-iodophenyl)-1,2-oxazole is sourced from PubChem (CID 11249589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).