(1E)-1-(4-chlorophenyl)penta-1,4-dien-3-one

C11H9ClO — CID 19969182

IUPAC(1E)-1-(4-chlorophenyl)penta-1,4-dien-3-one
SMILESC=CC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClO/c1-2-11(13)8-5-9-3-6-10(12)7-4-9/h2-8H,1H2/b8-5+
InChIKeyYFOMCUJFCGJLJI-VMPITWQZSA-N
MW192.64 g/mol
LogP3.11
Rot. Bonds3

About (1E)-1-(4-chlorophenyl)penta-1,4-dien-3-one

(1E)-1-(4-chlorophenyl)penta-1,4-dien-3-one (PubChem CID 19969182) has the molecular formula C11H9ClO and a molecular weight of 192.64 g/mol. Its IUPAC name is (1E)-1-(4-chlorophenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E)-1-(4-chlorophenyl)penta-1,4-dien-3-one
PubChem CID19969182
Molecular FormulaC11H9ClO
Molecular Weight192.64 g/mol
Exact Mass192.03
IUPAC Name(1E)-1-(4-chlorophenyl)penta-1,4-dien-3-one
SMILESC=CC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClO/c1-2-11(13)8-5-9-3-6-10(12)7-4-9/h2-8H,1H2/b8-5+
InChIKeyYFOMCUJFCGJLJI-VMPITWQZSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 53.11
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 (1E)-1-(4-chlorophenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E)-1-(4-chlorophenyl)penta-1,4-dien-3-one (CID 19969182) is (1E)-1-(4-chlorophenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E)-1-(4-chlorophenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E)-1-(4-chlorophenyl)penta-1,4-dien-3-one is C=CC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (1E)-1-(4-chlorophenyl)penta-1,4-dien-3-one?
The InChIKey is YFOMCUJFCGJLJI-VMPITWQZSA-N. The full InChI is InChI=1S/C11H9ClO/c1-2-11(13)8-5-9-3-6-10(12)7-4-9/h2-8H,1H2/b8-5+.
What are the key properties of (1E)-1-(4-chlorophenyl)penta-1,4-dien-3-one?
(1E)-1-(4-chlorophenyl)penta-1,4-dien-3-one has a molecular weight of 192.64 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(4-chlorophenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 19969182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).