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

C10H9ClO — CID 23006387

IUPAC4-(4-chlorophenyl)but-3-yn-2-ol
SMILESCC(O)C#Cc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-8,12H,1H3
InChIKeyGPOOETBYGFKGSO-UHFFFAOYSA-N
MW180.63 g/mol
LogP2.07
Rot. Bonds

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

4-(4-chlorophenyl)but-3-yn-2-ol (PubChem CID 23006387) has the molecular formula C10H9ClO and a molecular weight of 180.63 g/mol. Its IUPAC name is 4-(4-chlorophenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)but-3-yn-2-ol
PubChem CID23006387
Molecular FormulaC10H9ClO
Molecular Weight180.63 g/mol
Exact Mass180.03
IUPAC Name4-(4-chlorophenyl)but-3-yn-2-ol
SMILESCC(O)C#Cc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-8,12H,1H3
InChIKeyGPOOETBYGFKGSO-UHFFFAOYSA-N
XLogP2.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 52.07
H-Bond Donors ≤ 51
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-ol?
The IUPAC name of 4-(4-chlorophenyl)but-3-yn-2-ol (CID 23006387) is 4-(4-chlorophenyl)but-3-yn-2-ol.
What is the SMILES notation for 4-(4-chlorophenyl)but-3-yn-2-ol?
The canonical SMILES for 4-(4-chlorophenyl)but-3-yn-2-ol is CC(O)C#Cc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)but-3-yn-2-ol?
The InChIKey is GPOOETBYGFKGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-8,12H,1H3.
What are the key properties of 4-(4-chlorophenyl)but-3-yn-2-ol?
4-(4-chlorophenyl)but-3-yn-2-ol has a molecular weight of 180.63 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)but-3-yn-2-ol is sourced from PubChem (CID 23006387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).