4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid

C13H11IO4 — CID 62275317

IUPAC4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccccc1I
InChIInChI=1S/C13H11IO4/c1-8-9(6-12(18-8)13(15)16)7-17-11-5-3-2-4-10(11)14/h2-6H,7H2,1H3,(H,15,16)
InChIKeyBBIIOPQCFBDGKY-UHFFFAOYSA-N
MW358.13 g/mol
LogP3.47
Rot. Bonds4

About 4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid

4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 62275317) has the molecular formula C13H11IO4 and a molecular weight of 358.13 g/mol. Its IUPAC name is 4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID62275317
Molecular FormulaC13H11IO4
Molecular Weight358.13 g/mol
Exact Mass357.97
IUPAC Name4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1COc1ccccc1I
InChIInChI=1S/C13H11IO4/c1-8-9(6-12(18-8)13(15)16)7-17-11-5-3-2-4-10(11)14/h2-6H,7H2,1H3,(H,15,16)
InChIKeyBBIIOPQCFBDGKY-UHFFFAOYSA-N
XLogP3.47
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.13
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'furan_acid_A(4)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
CID 22685896
4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 22685434
4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62274306
5-[(2-iodophenoxy)methyl]furan-2-carboxylic acid
CID 43479555
5-methyl-4-(2-phenoxyethoxymethyl)furan-2-carboxylic acid
CID 62274131
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 79406595
4-[(2-chlorophenoxy)methyl]-5-methylfuran-2-carbohydrazide
CID 55212421
4-[(3-methoxy-4-phenylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 68919722
5-methyl-4-[(2-propan-2-ylphenoxy)methyl]furan-2-carbohydrazide
CID 63574464
4-[(4-carbamoylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62273259
1,2-bis[(2-iodophenoxy)methyl]benzene
CID 154951075
4-fluoro-2-[(2-iodophenoxy)methyl]benzoic acid
CID 104637811

Frequently Asked Questions

What is the IUPAC name of 4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid (CID 62275317) is 4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1COc1ccccc1I.
What is the InChIKey of 4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is BBIIOPQCFBDGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IO4/c1-8-9(6-12(18-8)13(15)16)7-17-11-5-3-2-4-10(11)14/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid?
4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 358.13 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-iodophenoxy)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 62275317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).