4-(4-chlorophenyl)but-3-yn-2-one

C10H7ClO — CID 596077

IUPAC4-(4-chlorophenyl)but-3-yn-2-one
SMILESCC(=O)C#Cc1ccc(Cl)cc1
InChIInChI=1S/C10H7ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-7H,1H3
InChIKeyHFASFWYORFMUJK-UHFFFAOYSA-N
MW178.62 g/mol
LogP2.28
Rot. Bonds

About 4-(4-chlorophenyl)but-3-yn-2-one

4-(4-chlorophenyl)but-3-yn-2-one (PubChem CID 596077) has the molecular formula C10H7ClO and a molecular weight of 178.62 g/mol. Its IUPAC name is 4-(4-chlorophenyl)but-3-yn-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)but-3-yn-2-one
PubChem CID596077
Molecular FormulaC10H7ClO
Molecular Weight178.62 g/mol
Exact Mass178.02
IUPAC Name4-(4-chlorophenyl)but-3-yn-2-one
SMILESCC(=O)C#Cc1ccc(Cl)cc1
InChIInChI=1S/C10H7ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-7H,1H3
InChIKeyHFASFWYORFMUJK-UHFFFAOYSA-N
XLogP2.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)but-3-yn-2-one?
The IUPAC name of 4-(4-chlorophenyl)but-3-yn-2-one (CID 596077) is 4-(4-chlorophenyl)but-3-yn-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)but-3-yn-2-one?
The canonical SMILES for 4-(4-chlorophenyl)but-3-yn-2-one is CC(=O)C#Cc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)but-3-yn-2-one?
The InChIKey is HFASFWYORFMUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-7H,1H3.
What are the key properties of 4-(4-chlorophenyl)but-3-yn-2-one?
4-(4-chlorophenyl)but-3-yn-2-one has a molecular weight of 178.62 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)but-3-yn-2-one is sourced from PubChem (CID 596077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).