5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol

C11H8Cl4O — CID 105349771

IUPAC5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol
SMILESOCCCC#Cc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H8Cl4O/c12-8-6-9(13)11(15)10(14)7(8)4-2-1-3-5-16/h6,16H,1,3,5H2
InChIKeyJQJAJBRDTAGUGS-UHFFFAOYSA-N
MW298.00 g/mol
LogP4.42
Rot. Bonds2

About 5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol

5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol (PubChem CID 105349771) has the molecular formula C11H8Cl4O and a molecular weight of 298.00 g/mol. Its IUPAC name is 5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol.

Molecular Properties

Compound Name5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol
PubChem CID105349771
Molecular FormulaC11H8Cl4O
Molecular Weight298.00 g/mol
Exact Mass295.93
IUPAC Name5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol
SMILESOCCCC#Cc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H8Cl4O/c12-8-6-9(13)11(15)10(14)7(8)4-2-1-3-5-16/h6,16H,1,3,5H2
InChIKeyJQJAJBRDTAGUGS-UHFFFAOYSA-N
XLogP4.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.00
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-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 5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol?
The IUPAC name of 5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol (CID 105349771) is 5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol.
What is the SMILES notation for 5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol?
The canonical SMILES for 5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol is OCCCC#Cc1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol?
The InChIKey is JQJAJBRDTAGUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl4O/c12-8-6-9(13)11(15)10(14)7(8)4-2-1-3-5-16/h6,16H,1,3,5H2.
What are the key properties of 5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol?
5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol has a molecular weight of 298.00 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4,6-tetrachlorophenyl)pent-4-yn-1-ol is sourced from PubChem (CID 105349771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).