1-(3-bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione

C16H10BrFO3 — CID 69188408

IUPAC1-(3-bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc2c(c1)CCO2)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H10BrFO3/c17-12-8-11(1-3-13(12)18)16(20)15(19)10-2-4-14-9(7-10)5-6-21-14/h1-4,7-8H,5-6H2
InChIKeyZRULADIMADZPPZ-UHFFFAOYSA-N
MW349.16 g/mol
LogP3.59
Rot. Bonds3

About 1-(3-bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione

1-(3-bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione (PubChem CID 69188408) has the molecular formula C16H10BrFO3 and a molecular weight of 349.16 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione
PubChem CID69188408
Molecular FormulaC16H10BrFO3
Molecular Weight349.16 g/mol
Exact Mass347.98
IUPAC Name1-(3-bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc2c(c1)CCO2)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H10BrFO3/c17-12-8-11(1-3-13(12)18)16(20)15(19)10-2-4-14-9(7-10)5-6-21-14/h1-4,7-8H,5-6H2
InChIKeyZRULADIMADZPPZ-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(3-bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione 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 1-(3-bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione (CID 69188408) is 1-(3-bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione is O=C(C(=O)c1ccc2c(c1)CCO2)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione?
The InChIKey is ZRULADIMADZPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFO3/c17-12-8-11(1-3-13(12)18)16(20)15(19)10-2-4-14-9(7-10)5-6-21-14/h1-4,7-8H,5-6H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione?
1-(3-bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione has a molecular weight of 349.16 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione is sourced from PubChem (CID 69188408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).