1-benzofuran-7-yl 2-iodo-2-methylbutanoate

C13H13IO3 — CID 129168422

IUPAC1-benzofuran-7-yl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)Oc1cccc2ccoc12
InChIInChI=1S/C13H13IO3/c1-3-13(2,14)12(15)17-10-6-4-5-9-7-8-16-11(9)10/h4-8H,3H2,1-2H3
InChIKeyUITPNGSTKWAKCL-UHFFFAOYSA-N
MW344.15 g/mol
LogP3.94
Rot. Bonds3

About 1-benzofuran-7-yl 2-iodo-2-methylbutanoate

1-benzofuran-7-yl 2-iodo-2-methylbutanoate (PubChem CID 129168422) has the molecular formula C13H13IO3 and a molecular weight of 344.15 g/mol. Its IUPAC name is 1-benzofuran-7-yl 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name1-benzofuran-7-yl 2-iodo-2-methylbutanoate
PubChem CID129168422
Molecular FormulaC13H13IO3
Molecular Weight344.15 g/mol
Exact Mass343.99
IUPAC Name1-benzofuran-7-yl 2-iodo-2-methylbutanoate
SMILESCCC(C)(I)C(=O)Oc1cccc2ccoc12
InChIInChI=1S/C13H13IO3/c1-3-13(2,14)12(15)17-10-6-4-5-9-7-8-16-11(9)10/h4-8H,3H2,1-2H3
InChIKeyUITPNGSTKWAKCL-UHFFFAOYSA-N
XLogP3.94
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-7-yl 2-iodo-2-methylbutanoate?
The IUPAC name of 1-benzofuran-7-yl 2-iodo-2-methylbutanoate (CID 129168422) is 1-benzofuran-7-yl 2-iodo-2-methylbutanoate.
What is the SMILES notation for 1-benzofuran-7-yl 2-iodo-2-methylbutanoate?
The canonical SMILES for 1-benzofuran-7-yl 2-iodo-2-methylbutanoate is CCC(C)(I)C(=O)Oc1cccc2ccoc12.
What is the InChIKey of 1-benzofuran-7-yl 2-iodo-2-methylbutanoate?
The InChIKey is UITPNGSTKWAKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IO3/c1-3-13(2,14)12(15)17-10-6-4-5-9-7-8-16-11(9)10/h4-8H,3H2,1-2H3.
What are the key properties of 1-benzofuran-7-yl 2-iodo-2-methylbutanoate?
1-benzofuran-7-yl 2-iodo-2-methylbutanoate has a molecular weight of 344.15 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-7-yl 2-iodo-2-methylbutanoate is sourced from PubChem (CID 129168422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).