(4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate

C16H10BrIO3 — CID 18860444

IUPAC(4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate
SMILESO=C(Cc1coc2ccc(Br)cc12)Oc1ccc(I)cc1
InChIInChI=1S/C16H10BrIO3/c17-11-1-6-15-14(8-11)10(9-20-15)7-16(19)21-13-4-2-12(18)3-5-13/h1-6,8-9H,7H2
InChIKeyXVSDYSSCWFBHMY-UHFFFAOYSA-N
MW457.06 g/mol
LogP4.95
Rot. Bonds3

About (4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate

(4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate (PubChem CID 18860444) has the molecular formula C16H10BrIO3 and a molecular weight of 457.06 g/mol. Its IUPAC name is (4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name(4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate
PubChem CID18860444
Molecular FormulaC16H10BrIO3
Molecular Weight457.06 g/mol
Exact Mass455.89
IUPAC Name(4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate
SMILESO=C(Cc1coc2ccc(Br)cc12)Oc1ccc(I)cc1
InChIInChI=1S/C16H10BrIO3/c17-11-1-6-15-14(8-11)10(9-20-15)7-16(19)21-13-4-2-12(18)3-5-13/h1-6,8-9H,7H2
InChIKeyXVSDYSSCWFBHMY-UHFFFAOYSA-N
XLogP4.95
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.06
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate?
The IUPAC name of (4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate (CID 18860444) is (4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate.
What is the SMILES notation for (4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate?
The canonical SMILES for (4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate is O=C(Cc1coc2ccc(Br)cc12)Oc1ccc(I)cc1.
What is the InChIKey of (4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate?
The InChIKey is XVSDYSSCWFBHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrIO3/c17-11-1-6-15-14(8-11)10(9-20-15)7-16(19)21-13-4-2-12(18)3-5-13/h1-6,8-9H,7H2.
What are the key properties of (4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate?
(4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate has a molecular weight of 457.06 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 18860444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).