1-(2,3,4,6-tetrachlorophenyl)prop-2-en-1-one

C9H4Cl4O — CID 103522600

IUPAC1-(2,3,4,6-tetrachlorophenyl)prop-2-en-1-one
SMILESC=CC(=O)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H4Cl4O/c1-2-6(14)7-4(10)3-5(11)8(12)9(7)13/h2-3H,1H2
InChIKeyYBFRKJHJTQCJGU-UHFFFAOYSA-N
MW269.94 g/mol
LogP4.67
Rot. Bonds2

About 1-(2,3,4,6-tetrachlorophenyl)prop-2-en-1-one

1-(2,3,4,6-tetrachlorophenyl)prop-2-en-1-one (PubChem CID 103522600) has the molecular formula C9H4Cl4O and a molecular weight of 269.94 g/mol. Its IUPAC name is 1-(2,3,4,6-tetrachlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,3,4,6-tetrachlorophenyl)prop-2-en-1-one
PubChem CID103522600
Molecular FormulaC9H4Cl4O
Molecular Weight269.94 g/mol
Exact Mass267.90
IUPAC Name1-(2,3,4,6-tetrachlorophenyl)prop-2-en-1-one
SMILESC=CC(=O)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H4Cl4O/c1-2-6(14)7-4(10)3-5(11)8(12)9(7)13/h2-3H,1H2
InChIKeyYBFRKJHJTQCJGU-UHFFFAOYSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.94
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2',4'-Trichloroacetophenone
CID 20250
2',3',4'-Trichloroacetophenone
CID 26132
Ethanone, 1-(2,5-dichlorophenyl)-
CID 75587
Ethanone, 1-(3,4-dichlorophenyl)-
CID 75841
Acetophenone, 2',4'-dichloro-5'-fluoro-
CID 727250
3,4-Dichlorochalcone
CID 5712114
2',4'-Dichloroacetophenone
CID 16693
2,2-Dichloro-1-(2,4-dichlorophenyl)ethanone
CID 75284
2,5-Dichlorobenzophenone
CID 458188
2,3,6-Trichlorobenzaldehyde
CID 20781
2,2,2',4',5'-Pentachloroacetophenone
CID 14554
2,4-Dichlorobenzophenone
CID 72867

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,6-tetrachlorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(2,3,4,6-tetrachlorophenyl)prop-2-en-1-one (CID 103522600) is 1-(2,3,4,6-tetrachlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,3,4,6-tetrachlorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2,3,4,6-tetrachlorophenyl)prop-2-en-1-one is C=CC(=O)c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1-(2,3,4,6-tetrachlorophenyl)prop-2-en-1-one?
The InChIKey is YBFRKJHJTQCJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl4O/c1-2-6(14)7-4(10)3-5(11)8(12)9(7)13/h2-3H,1H2.
What are the key properties of 1-(2,3,4,6-tetrachlorophenyl)prop-2-en-1-one?
1-(2,3,4,6-tetrachlorophenyl)prop-2-en-1-one has a molecular weight of 269.94 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,6-tetrachlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 103522600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).