1-[5-(2,4,5-trichlorophenyl)furan-2-yl]propan-2-one

C13H9Cl3O2 — CID 63098551

IUPAC1-[5-(2,4,5-trichlorophenyl)furan-2-yl]propan-2-one
SMILESCC(=O)Cc1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1
InChIInChI=1S/C13H9Cl3O2/c1-7(17)4-8-2-3-13(18-8)9-5-11(15)12(16)6-10(9)14/h2-3,5-6H,4H2,1H3
InChIKeyARQBFLVOOFALIQ-UHFFFAOYSA-N
MW303.57 g/mol
LogP5.04
Rot. Bonds3

About 1-[5-(2,4,5-trichlorophenyl)furan-2-yl]propan-2-one

1-[5-(2,4,5-trichlorophenyl)furan-2-yl]propan-2-one (PubChem CID 63098551) has the molecular formula C13H9Cl3O2 and a molecular weight of 303.57 g/mol. Its IUPAC name is 1-[5-(2,4,5-trichlorophenyl)furan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(2,4,5-trichlorophenyl)furan-2-yl]propan-2-one
PubChem CID63098551
Molecular FormulaC13H9Cl3O2
Molecular Weight303.57 g/mol
Exact Mass301.97
IUPAC Name1-[5-(2,4,5-trichlorophenyl)furan-2-yl]propan-2-one
SMILESCC(=O)Cc1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1
InChIInChI=1S/C13H9Cl3O2/c1-7(17)4-8-2-3-13(18-8)9-5-11(15)12(16)6-10(9)14/h2-3,5-6H,4H2,1H3
InChIKeyARQBFLVOOFALIQ-UHFFFAOYSA-N
XLogP5.04
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4,5-trichlorophenyl)furan-2-yl]propan-2-one?
The IUPAC name of 1-[5-(2,4,5-trichlorophenyl)furan-2-yl]propan-2-one (CID 63098551) is 1-[5-(2,4,5-trichlorophenyl)furan-2-yl]propan-2-one.
What is the SMILES notation for 1-[5-(2,4,5-trichlorophenyl)furan-2-yl]propan-2-one?
The canonical SMILES for 1-[5-(2,4,5-trichlorophenyl)furan-2-yl]propan-2-one is CC(=O)Cc1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1.
What is the InChIKey of 1-[5-(2,4,5-trichlorophenyl)furan-2-yl]propan-2-one?
The InChIKey is ARQBFLVOOFALIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3O2/c1-7(17)4-8-2-3-13(18-8)9-5-11(15)12(16)6-10(9)14/h2-3,5-6H,4H2,1H3.
What are the key properties of 1-[5-(2,4,5-trichlorophenyl)furan-2-yl]propan-2-one?
1-[5-(2,4,5-trichlorophenyl)furan-2-yl]propan-2-one has a molecular weight of 303.57 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4,5-trichlorophenyl)furan-2-yl]propan-2-one is sourced from PubChem (CID 63098551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).