3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one

C16H9Cl3O3 — CID 54341151

IUPAC3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(CC(=O)c2ccc(Cl)c(Cl)c2Cl)c2ccccc21
InChIInChI=1S/C16H9Cl3O3/c17-11-6-5-10(14(18)15(11)19)12(20)7-13-8-3-1-2-4-9(8)16(21)22-13/h1-6,13H,7H2
InChIKeyTZAVOXNDPJXUOJ-UHFFFAOYSA-N
MW355.60 g/mol
LogP5.13
Rot. Bonds3

About 3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one

3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one (PubChem CID 54341151) has the molecular formula C16H9Cl3O3 and a molecular weight of 355.60 g/mol. Its IUPAC name is 3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one
PubChem CID54341151
Molecular FormulaC16H9Cl3O3
Molecular Weight355.60 g/mol
Exact Mass353.96
IUPAC Name3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(CC(=O)c2ccc(Cl)c(Cl)c2Cl)c2ccccc21
InChIInChI=1S/C16H9Cl3O3/c17-11-6-5-10(14(18)15(11)19)12(20)7-13-8-3-1-2-4-9(8)16(21)22-13/h1-6,13H,7H2
InChIKeyTZAVOXNDPJXUOJ-UHFFFAOYSA-N
XLogP5.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.60
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-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

Related Compounds

3-[2-(2-methylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 127046240
(3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 6925216
3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-3H-2-benzofuran-1-one
CID 15619731
(3R)-3-[2-(3-hydroxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 2187607
N,N-dimethyl-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 16741594
4-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]benzonitrile
CID 66550928
3-[2-(4-nitrophenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 2731394
3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 10317603
2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid
CID 7000033
3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 54557296
N-cyclopropyl-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 4791695
N-cyclopropyl-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 7986718

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one (CID 54341151) is 3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one is O=C1OC(CC(=O)c2ccc(Cl)c(Cl)c2Cl)c2ccccc21.
What is the InChIKey of 3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one?
The InChIKey is TZAVOXNDPJXUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3O3/c17-11-6-5-10(14(18)15(11)19)12(20)7-13-8-3-1-2-4-9(8)16(21)22-13/h1-6,13H,7H2.
What are the key properties of 3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one?
3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one has a molecular weight of 355.60 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 54341151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).