1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene

C28H18O — CID 139902783

IUPAC1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene
SMILESC(#Cc1ccc(Oc2cccc(C#Cc3ccccc3)c2)cc1)c1ccccc1
InChIInChI=1S/C28H18O/c1-3-8-23(9-4-1)14-15-25-18-20-27(21-19-25)29-28-13-7-12-26(22-28)17-16-24-10-5-2-6-11-24/h1-13,18-22H
InChIKeyDJIOOODXMUUSLV-UHFFFAOYSA-N
MW370.45 g/mol
LogP6.28
Rot. Bonds2

About 1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene

1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene (PubChem CID 139902783) has the molecular formula C28H18O and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene.

Molecular Properties

Compound Name1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene
PubChem CID139902783
Molecular FormulaC28H18O
Molecular Weight370.45 g/mol
Exact Mass370.14
IUPAC Name1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene
SMILESC(#Cc1ccc(Oc2cccc(C#Cc3ccccc3)c2)cc1)c1ccccc1
InChIInChI=1S/C28H18O/c1-3-8-23(9-4-1)14-15-25-18-20-27(21-19-25)29-28-13-7-12-26(22-28)17-16-24-10-5-2-6-11-24/h1-13,18-22H
InChIKeyDJIOOODXMUUSLV-UHFFFAOYSA-N
XLogP6.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 56.28
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-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene?
The IUPAC name of 1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene (CID 139902783) is 1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene.
What is the SMILES notation for 1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene?
The canonical SMILES for 1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene is C(#Cc1ccc(Oc2cccc(C#Cc3ccccc3)c2)cc1)c1ccccc1.
What is the InChIKey of 1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene?
The InChIKey is DJIOOODXMUUSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O/c1-3-8-23(9-4-1)14-15-25-18-20-27(21-19-25)29-28-13-7-12-26(22-28)17-16-24-10-5-2-6-11-24/h1-13,18-22H.
What are the key properties of 1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene?
1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene has a molecular weight of 370.45 g/mol, XLogP of 6.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene is sourced from PubChem (CID 139902783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).