1-ethynyl-4-phenoxybenzene

C14H10O — CID 12788024

IUPAC1-ethynyl-4-phenoxybenzene
SMILESC#Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H10O/c1-2-12-8-10-14(11-9-12)15-13-6-4-3-5-7-13/h1,3-11H
InChIKeyLKMNQDOAPYPSNH-UHFFFAOYSA-N
MW194.23 g/mol
LogP3.46
Rot. Bonds2

About 1-ethynyl-4-phenoxybenzene

1-ethynyl-4-phenoxybenzene (PubChem CID 12788024) has the molecular formula C14H10O and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-ethynyl-4-phenoxybenzene.

Molecular Properties

Compound Name1-ethynyl-4-phenoxybenzene
PubChem CID12788024
Molecular FormulaC14H10O
Molecular Weight194.23 g/mol
Exact Mass194.07
IUPAC Name1-ethynyl-4-phenoxybenzene
SMILESC#Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H10O/c1-2-12-8-10-14(11-9-12)15-13-6-4-3-5-7-13/h1,3-11H
InChIKeyLKMNQDOAPYPSNH-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 53.46
H-Bond Donors ≤ 50
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 1-ethynyl-4-phenoxybenzene?
The IUPAC name of 1-ethynyl-4-phenoxybenzene (CID 12788024) is 1-ethynyl-4-phenoxybenzene.
What is the SMILES notation for 1-ethynyl-4-phenoxybenzene?
The canonical SMILES for 1-ethynyl-4-phenoxybenzene is C#Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-ethynyl-4-phenoxybenzene?
The InChIKey is LKMNQDOAPYPSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O/c1-2-12-8-10-14(11-9-12)15-13-6-4-3-5-7-13/h1,3-11H.
What are the key properties of 1-ethynyl-4-phenoxybenzene?
1-ethynyl-4-phenoxybenzene has a molecular weight of 194.23 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-phenoxybenzene is sourced from PubChem (CID 12788024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).