(2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone

C19H17IO3 — CID 13455774

IUPAC(2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1ccc(O)c(I)c1
InChIInChI=1S/C19H17IO3/c1-2-3-7-17-18(13-6-4-5-8-16(13)23-17)19(22)12-9-10-15(21)14(20)11-12/h4-6,8-11,21H,2-3,7H2,1H3
InChIKeySPJWRQCARFHMEB-UHFFFAOYSA-N
MW420.25 g/mol
LogP5.32
Rot. Bonds5

About (2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone

(2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone (PubChem CID 13455774) has the molecular formula C19H17IO3 and a molecular weight of 420.25 g/mol. Its IUPAC name is (2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone.

Molecular Properties

Compound Name(2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone
PubChem CID13455774
Molecular FormulaC19H17IO3
Molecular Weight420.25 g/mol
Exact Mass420.02
IUPAC Name(2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone
SMILESCCCCc1oc2ccccc2c1C(=O)c1ccc(O)c(I)c1
InChIInChI=1S/C19H17IO3/c1-2-3-7-17-18(13-6-4-5-8-16(13)23-17)19(22)12-9-10-15(21)14(20)11-12/h4-6,8-11,21H,2-3,7H2,1H3
InChIKeySPJWRQCARFHMEB-UHFFFAOYSA-N
XLogP5.32
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.25
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone?
The IUPAC name of (2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone (CID 13455774) is (2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone.
What is the SMILES notation for (2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone?
The canonical SMILES for (2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone is CCCCc1oc2ccccc2c1C(=O)c1ccc(O)c(I)c1.
What is the InChIKey of (2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone?
The InChIKey is SPJWRQCARFHMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IO3/c1-2-3-7-17-18(13-6-4-5-8-16(13)23-17)19(22)12-9-10-15(21)14(20)11-12/h4-6,8-11,21H,2-3,7H2,1H3.
What are the key properties of (2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone?
(2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone has a molecular weight of 420.25 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1-benzofuran-3-yl)-(4-hydroxy-3-iodophenyl)methanone is sourced from PubChem (CID 13455774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).