1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol

C11H9Cl3O — CID 13259983

IUPAC1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol
SMILESC#CCC(O)(CCl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H9Cl3O/c1-2-5-11(15,7-12)9-4-3-8(13)6-10(9)14/h1,3-4,6,15H,5,7H2
InChIKeyOABKZONTISJFMI-UHFFFAOYSA-N
MW263.55 g/mol
LogP3.44
Rot. Bonds3

About 1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol

1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol (PubChem CID 13259983) has the molecular formula C11H9Cl3O and a molecular weight of 263.55 g/mol. Its IUPAC name is 1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol.

Molecular Properties

Compound Name1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol
PubChem CID13259983
Molecular FormulaC11H9Cl3O
Molecular Weight263.55 g/mol
Exact Mass261.97
IUPAC Name1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol
SMILESC#CCC(O)(CCl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H9Cl3O/c1-2-5-11(15,7-12)9-4-3-8(13)6-10(9)14/h1,3-4,6,15H,5,7H2
InChIKeyOABKZONTISJFMI-UHFFFAOYSA-N
XLogP3.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol?
The IUPAC name of 1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol (CID 13259983) is 1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol.
What is the SMILES notation for 1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol?
The canonical SMILES for 1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol is C#CCC(O)(CCl)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol?
The InChIKey is OABKZONTISJFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3O/c1-2-5-11(15,7-12)9-4-3-8(13)6-10(9)14/h1,3-4,6,15H,5,7H2.
What are the key properties of 1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol?
1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol has a molecular weight of 263.55 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2,4-dichlorophenyl)pent-4-yn-2-ol is sourced from PubChem (CID 13259983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).