3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid

C11H8INO4 — CID 67517083

IUPAC3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)on2)cc1I
InChIInChI=1S/C11H8INO4/c1-16-9-3-2-6(4-7(9)12)8-5-10(11(14)15)17-13-8/h2-5H,1H3,(H,14,15)
InChIKeyRCSWBORHGJBLEB-UHFFFAOYSA-N
MW345.09 g/mol
LogP2.65
Rot. Bonds3

About 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid

3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 67517083) has the molecular formula C11H8INO4 and a molecular weight of 345.09 g/mol. Its IUPAC name is 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID67517083
Molecular FormulaC11H8INO4
Molecular Weight345.09 g/mol
Exact Mass344.95
IUPAC Name3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)on2)cc1I
InChIInChI=1S/C11H8INO4/c1-16-9-3-2-6(4-7(9)12)8-5-10(11(14)15)17-13-8/h2-5H,1H3,(H,14,15)
InChIKeyRCSWBORHGJBLEB-UHFFFAOYSA-N
XLogP2.65
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.09
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate
CID 67512931
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507
3-(4-methoxy-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82371581
3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117478784
3-(3,6-dimethoxy-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411955
3-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117490575
3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117416589
3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 43150115
3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117380389
3-(3,4-diethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117364843
3-[4-(methanesulfonamido)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117453436
3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112585

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid (CID 67517083) is 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid is COc1ccc(-c2cc(C(=O)O)on2)cc1I.
What is the InChIKey of 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is RCSWBORHGJBLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8INO4/c1-16-9-3-2-6(4-7(9)12)8-5-10(11(14)15)17-13-8/h2-5H,1H3,(H,14,15).
What are the key properties of 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid?
3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 345.09 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 67517083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).