2-but-3-ynoxy-1,3,5-trichlorobenzene

C10H7Cl3O — CID 63655420

IUPAC2-but-3-ynoxy-1,3,5-trichlorobenzene
SMILESC#CCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl3O/c1-2-3-4-14-10-8(12)5-7(11)6-9(10)13/h1,5-6H,3-4H2
InChIKeyPWTVGSRAWGOXEV-UHFFFAOYSA-N
MW249.52 g/mol
LogP4.05
Rot. Bonds3

About 2-but-3-ynoxy-1,3,5-trichlorobenzene

2-but-3-ynoxy-1,3,5-trichlorobenzene (PubChem CID 63655420) has the molecular formula C10H7Cl3O and a molecular weight of 249.52 g/mol. Its IUPAC name is 2-but-3-ynoxy-1,3,5-trichlorobenzene.

Molecular Properties

Compound Name2-but-3-ynoxy-1,3,5-trichlorobenzene
PubChem CID63655420
Molecular FormulaC10H7Cl3O
Molecular Weight249.52 g/mol
Exact Mass247.96
IUPAC Name2-but-3-ynoxy-1,3,5-trichlorobenzene
SMILESC#CCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl3O/c1-2-3-4-14-10-8(12)5-7(11)6-9(10)13/h1,5-6H,3-4H2
InChIKeyPWTVGSRAWGOXEV-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynoxy-1,3,5-trichlorobenzene?
The IUPAC name of 2-but-3-ynoxy-1,3,5-trichlorobenzene (CID 63655420) is 2-but-3-ynoxy-1,3,5-trichlorobenzene.
What is the SMILES notation for 2-but-3-ynoxy-1,3,5-trichlorobenzene?
The canonical SMILES for 2-but-3-ynoxy-1,3,5-trichlorobenzene is C#CCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-but-3-ynoxy-1,3,5-trichlorobenzene?
The InChIKey is PWTVGSRAWGOXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3O/c1-2-3-4-14-10-8(12)5-7(11)6-9(10)13/h1,5-6H,3-4H2.
What are the key properties of 2-but-3-ynoxy-1,3,5-trichlorobenzene?
2-but-3-ynoxy-1,3,5-trichlorobenzene has a molecular weight of 249.52 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynoxy-1,3,5-trichlorobenzene is sourced from PubChem (CID 63655420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).