2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol

C10H7Cl3O — CID 170467699

IUPAC2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol
SMILESOc1cc(Cl)c(C#CCCCl)cc1Cl
InChIInChI=1S/C10H7Cl3O/c11-4-2-1-3-7-5-9(13)10(14)6-8(7)12/h5-6,14H,2,4H2
InChIKeyFNAHXIJUHNJJAF-UHFFFAOYSA-N
MW249.52 g/mol
LogP3.68
Rot. Bonds1

About 2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol

2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol (PubChem CID 170467699) has the molecular formula C10H7Cl3O and a molecular weight of 249.52 g/mol. Its IUPAC name is 2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol.

Molecular Properties

Compound Name2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol
PubChem CID170467699
Molecular FormulaC10H7Cl3O
Molecular Weight249.52 g/mol
Exact Mass247.96
IUPAC Name2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol
SMILESOc1cc(Cl)c(C#CCCCl)cc1Cl
InChIInChI=1S/C10H7Cl3O/c11-4-2-1-3-7-5-9(13)10(14)6-8(7)12/h5-6,14H,2,4H2
InChIKeyFNAHXIJUHNJJAF-UHFFFAOYSA-N
XLogP3.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.52
LogP ≤ 53.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol?
The IUPAC name of 2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol (CID 170467699) is 2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol.
What is the SMILES notation for 2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol?
The canonical SMILES for 2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol is Oc1cc(Cl)c(C#CCCCl)cc1Cl.
What is the InChIKey of 2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol?
The InChIKey is FNAHXIJUHNJJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3O/c11-4-2-1-3-7-5-9(13)10(14)6-8(7)12/h5-6,14H,2,4H2.
What are the key properties of 2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol?
2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol has a molecular weight of 249.52 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol is sourced from PubChem (CID 170467699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).