1-benzofuran-3-yl-[4-(2-chloroethoxy)-3,5-diiodophenyl]methanone

C17H11ClI2O3 — CID 150788539

IUPAC1-benzofuran-3-yl-[4-(2-chloroethoxy)-3,5-diiodophenyl]methanone
SMILESO=C(c1cc(I)c(OCCCl)c(I)c1)c1coc2ccccc12
InChIInChI=1S/C17H11ClI2O3/c18-5-6-22-17-13(19)7-10(8-14(17)20)16(21)12-9-23-15-4-2-1-3-11(12)15/h1-4,7-9H,5-6H2
InChIKeyKDIXGKHSOCUDEU-UHFFFAOYSA-N
MW552.53 g/mol
LogP5.49
Rot. Bonds5

About 1-benzofuran-3-yl-[4-(2-chloroethoxy)-3,5-diiodophenyl]methanone

1-benzofuran-3-yl-[4-(2-chloroethoxy)-3,5-diiodophenyl]methanone (PubChem CID 150788539) has the molecular formula C17H11ClI2O3 and a molecular weight of 552.53 g/mol. Its IUPAC name is 1-benzofuran-3-yl-[4-(2-chloroethoxy)-3,5-diiodophenyl]methanone.

Molecular Properties

Compound Name1-benzofuran-3-yl-[4-(2-chloroethoxy)-3,5-diiodophenyl]methanone
PubChem CID150788539
Molecular FormulaC17H11ClI2O3
Molecular Weight552.53 g/mol
Exact Mass551.85
IUPAC Name1-benzofuran-3-yl-[4-(2-chloroethoxy)-3,5-diiodophenyl]methanone
SMILESO=C(c1cc(I)c(OCCCl)c(I)c1)c1coc2ccccc12
InChIInChI=1S/C17H11ClI2O3/c18-5-6-22-17-13(19)7-10(8-14(17)20)16(21)12-9-23-15-4-2-1-3-11(12)15/h1-4,7-9H,5-6H2
InChIKeyKDIXGKHSOCUDEU-UHFFFAOYSA-N
XLogP5.49
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 55.49
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-3-yl-[4-(2-chloroethoxy)-3,5-diiodophenyl]methanone?
The IUPAC name of 1-benzofuran-3-yl-[4-(2-chloroethoxy)-3,5-diiodophenyl]methanone (CID 150788539) is 1-benzofuran-3-yl-[4-(2-chloroethoxy)-3,5-diiodophenyl]methanone.
What is the SMILES notation for 1-benzofuran-3-yl-[4-(2-chloroethoxy)-3,5-diiodophenyl]methanone?
The canonical SMILES for 1-benzofuran-3-yl-[4-(2-chloroethoxy)-3,5-diiodophenyl]methanone is O=C(c1cc(I)c(OCCCl)c(I)c1)c1coc2ccccc12.
What is the InChIKey of 1-benzofuran-3-yl-[4-(2-chloroethoxy)-3,5-diiodophenyl]methanone?
The InChIKey is KDIXGKHSOCUDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClI2O3/c18-5-6-22-17-13(19)7-10(8-14(17)20)16(21)12-9-23-15-4-2-1-3-11(12)15/h1-4,7-9H,5-6H2.
What are the key properties of 1-benzofuran-3-yl-[4-(2-chloroethoxy)-3,5-diiodophenyl]methanone?
1-benzofuran-3-yl-[4-(2-chloroethoxy)-3,5-diiodophenyl]methanone has a molecular weight of 552.53 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-3-yl-[4-(2-chloroethoxy)-3,5-diiodophenyl]methanone is sourced from PubChem (CID 150788539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).