4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one

C12H12Cl2O3 — CID 162373408

IUPAC4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2c(Cl)cc(Cl)c(CCCCO)c21
InChIInChI=1S/C12H12Cl2O3/c13-9-5-10(14)8-6-17-12(16)11(8)7(9)3-1-2-4-15/h5,15H,1-4,6H2
InChIKeyAXXLEVIJKQCLMH-UHFFFAOYSA-N
MW275.13 g/mol
LogP2.98
Rot. Bonds4

About 4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one

4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one (PubChem CID 162373408) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is 4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one
PubChem CID162373408
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Name4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one
SMILESO=C1OCc2c(Cl)cc(Cl)c(CCCCO)c21
InChIInChI=1S/C12H12Cl2O3/c13-9-5-10(14)8-6-17-12(16)11(8)7(9)3-1-2-4-15/h5,15H,1-4,6H2
InChIKeyAXXLEVIJKQCLMH-UHFFFAOYSA-N
XLogP2.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one 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 4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one?
The IUPAC name of 4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one (CID 162373408) is 4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one is O=C1OCc2c(Cl)cc(Cl)c(CCCCO)c21.
What is the InChIKey of 4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one?
The InChIKey is AXXLEVIJKQCLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c13-9-5-10(14)8-6-17-12(16)11(8)7(9)3-1-2-4-15/h5,15H,1-4,6H2.
What are the key properties of 4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one?
4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one has a molecular weight of 275.13 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-7-(4-hydroxybutyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 162373408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).