methyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate

C12H10INO4 — CID 67512931

IUPACmethyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)c(I)c2)no1
InChIInChI=1S/C12H10INO4/c1-16-10-4-3-7(5-8(10)13)9-6-11(18-14-9)12(15)17-2/h3-6H,1-2H3
InChIKeyMCPXKXWKMMWYPD-UHFFFAOYSA-N
MW359.12 g/mol
LogP2.74
Rot. Bonds3

About methyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate

methyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate (PubChem CID 67512931) has the molecular formula C12H10INO4 and a molecular weight of 359.12 g/mol. Its IUPAC name is methyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate
PubChem CID67512931
Molecular FormulaC12H10INO4
Molecular Weight359.12 g/mol
Exact Mass358.97
IUPAC Namemethyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)c(I)c2)no1
InChIInChI=1S/C12H10INO4/c1-16-10-4-3-7(5-8(10)13)9-6-11(18-14-9)12(15)17-2/h3-6H,1-2H3
InChIKeyMCPXKXWKMMWYPD-UHFFFAOYSA-N
XLogP2.74
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.12
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 67517083
methyl 3-(4-methylphenyl)-1,2-oxazole-5-carboxylate
CID 776547
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
methyl 3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-oxazole-5-carboxylate
CID 159739301
3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117478784
2-iodo-4-(3-iodo-4-methoxyphenyl)-1-methoxybenzene
CID 14778921
ethyl 3-(3-methoxy-4-phenylmethoxyphenyl)-1,2-oxazole-5-carboxylate
CID 1154159
3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxamide
CID 46273326
N-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 46427832
ethyl 3-(4-amino-3-methylphenyl)-1,2-oxazole-5-carboxylate
CID 67353967
methyl 3-(2,3-dichlorophenyl)-1,2-oxazole-5-carboxylate
CID 920393

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate (CID 67512931) is methyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate is COC(=O)c1cc(-c2ccc(OC)c(I)c2)no1.
What is the InChIKey of methyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate?
The InChIKey is MCPXKXWKMMWYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10INO4/c1-16-10-4-3-7(5-8(10)13)9-6-11(18-14-9)12(15)17-2/h3-6H,1-2H3.
What are the key properties of methyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate?
methyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate has a molecular weight of 359.12 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-iodo-4-methoxyphenyl)-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 67512931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).