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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone
CID 59782555
4-[3-(2-phenylethynyl)phenoxy]phthalic acid
CID 18624391
5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid
CID 67519915
5-[4-[4-(2-phenylethynyl)phenoxy]phenoxy]indene-1,3-dione
CID 54059446
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
CID 167430627
1-phenoxy-4-(3-phenylphenoxy)benzene
CID 14832823
1-ethynyl-3-(3-ethynylphenoxy)benzene
CID 22494552
3-[3-(4-methylphenoxy)phenyl]prop-2-yn-1-ol
CID 139677228
4-[4-[4-[3-oxo-5-[4-[4-[3-oxo-2,5-diphenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2,3-diphenyl-5-[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;3-[4-[4-[3-oxo-5-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;4-[4-[4-[3-oxo-5-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-4-phenyl-2-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-3,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;4-[4-[4-[3-oxo-5-[4-[4-[3-oxo-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4-[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-3,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
CID 161273289
3-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;4-[4-[4-[3-oxo-2-phenyl-4,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-3,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one;4-[4-[4-[3-oxo-4-phenyl-2,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-1,4-dien-1-yl]phenoxy]phenyl]-2-phenyl-3,5-bis[4-(2-phenylethynyl)phenyl]cyclopenta-2,4-dien-1-one
CID 158101422
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469

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).