(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone

C24H26I2O3 — CID 158061033

IUPAC(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC(C)C)c(I)c1
InChIInChI=1S/C24H26I2O3/c1-4-5-9-21-22(17-8-6-7-10-20(17)29-21)23(27)16-13-18(25)24(19(26)14-16)28-12-11-15(2)3/h6-8,10,13-15H,4-5,9,11-12H2,1-3H3
InChIKeyFKQJXOUNJAAQFW-UHFFFAOYSA-N
MW616.28 g/mol
LogP7.64
Rot. Bonds9

About (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone

(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone (PubChem CID 158061033) has the molecular formula C24H26I2O3 and a molecular weight of 616.28 g/mol. Its IUPAC name is (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone.

Molecular Properties

Compound Name(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone
PubChem CID158061033
Molecular FormulaC24H26I2O3
Molecular Weight616.28 g/mol
Exact Mass616.00
IUPAC Name(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC(C)C)c(I)c1
InChIInChI=1S/C24H26I2O3/c1-4-5-9-21-22(17-8-6-7-10-20(17)29-21)23(27)16-13-18(25)24(19(26)14-16)28-12-11-15(2)3/h6-8,10,13-15H,4-5,9,11-12H2,1-3H3
InChIKeyFKQJXOUNJAAQFW-UHFFFAOYSA-N
XLogP7.64
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.28
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone?
The IUPAC name of (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone (CID 158061033) is (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone.
What is the SMILES notation for (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone?
The canonical SMILES for (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone is CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC(C)C)c(I)c1.
What is the InChIKey of (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone?
The InChIKey is FKQJXOUNJAAQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26I2O3/c1-4-5-9-21-22(17-8-6-7-10-20(17)29-21)23(27)16-13-18(25)24(19(26)14-16)28-12-11-15(2)3/h6-8,10,13-15H,4-5,9,11-12H2,1-3H3.
What are the key properties of (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone?
(2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone has a molecular weight of 616.28 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1-benzofuran-3-yl)-[3,5-diiodo-4-(3-methylbutoxy)phenyl]methanone is sourced from PubChem (CID 158061033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).