(E)-3-chloro-1-(2,6-dichlorophenyl)prop-2-en-1-one

C9H5Cl3O — CID 131486683

IUPAC(E)-3-chloro-1-(2,6-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/Cl)c1c(Cl)cccc1Cl
InChIInChI=1S/C9H5Cl3O/c10-5-4-8(13)9-6(11)2-1-3-7(9)12/h1-5H/b5-4+
InChIKeyAGSDGKJMLXUKHZ-SNAWJCMRSA-N
MW235.50 g/mol
LogP3.93
Rot. Bonds2

About (E)-3-chloro-1-(2,6-dichlorophenyl)prop-2-en-1-one

(E)-3-chloro-1-(2,6-dichlorophenyl)prop-2-en-1-one (PubChem CID 131486683) has the molecular formula C9H5Cl3O and a molecular weight of 235.50 g/mol. Its IUPAC name is (E)-3-chloro-1-(2,6-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-chloro-1-(2,6-dichlorophenyl)prop-2-en-1-one
PubChem CID131486683
Molecular FormulaC9H5Cl3O
Molecular Weight235.50 g/mol
Exact Mass233.94
IUPAC Name(E)-3-chloro-1-(2,6-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/Cl)c1c(Cl)cccc1Cl
InChIInChI=1S/C9H5Cl3O/c10-5-4-8(13)9-6(11)2-1-3-7(9)12/h1-5H/b5-4+
InChIKeyAGSDGKJMLXUKHZ-SNAWJCMRSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-1-(2,6-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-chloro-1-(2,6-dichlorophenyl)prop-2-en-1-one (CID 131486683) is (E)-3-chloro-1-(2,6-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-chloro-1-(2,6-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-chloro-1-(2,6-dichlorophenyl)prop-2-en-1-one is O=C(/C=C/Cl)c1c(Cl)cccc1Cl.
What is the InChIKey of (E)-3-chloro-1-(2,6-dichlorophenyl)prop-2-en-1-one?
The InChIKey is AGSDGKJMLXUKHZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H5Cl3O/c10-5-4-8(13)9-6(11)2-1-3-7(9)12/h1-5H/b5-4+.
What are the key properties of (E)-3-chloro-1-(2,6-dichlorophenyl)prop-2-en-1-one?
(E)-3-chloro-1-(2,6-dichlorophenyl)prop-2-en-1-one has a molecular weight of 235.50 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-1-(2,6-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 131486683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).