1-ethynyl-3-(3-ethynylphenoxy)benzene

C16H10O — CID 22494552

IUPAC1-ethynyl-3-(3-ethynylphenoxy)benzene
SMILESC#Cc1cccc(Oc2cccc(C#C)c2)c1
InChIInChI=1S/C16H10O/c1-3-13-7-5-9-15(11-13)17-16-10-6-8-14(4-2)12-16/h1-2,5-12H
InChIKeyOPIZJQCFKRMMRM-UHFFFAOYSA-N
MW218.25 g/mol
LogP3.44
Rot. Bonds2

About 1-ethynyl-3-(3-ethynylphenoxy)benzene

1-ethynyl-3-(3-ethynylphenoxy)benzene (PubChem CID 22494552) has the molecular formula C16H10O and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-ethynyl-3-(3-ethynylphenoxy)benzene.

Molecular Properties

Compound Name1-ethynyl-3-(3-ethynylphenoxy)benzene
PubChem CID22494552
Molecular FormulaC16H10O
Molecular Weight218.25 g/mol
Exact Mass218.07
IUPAC Name1-ethynyl-3-(3-ethynylphenoxy)benzene
SMILESC#Cc1cccc(Oc2cccc(C#C)c2)c1
InChIInChI=1S/C16H10O/c1-3-13-7-5-9-15(11-13)17-16-10-6-8-14(4-2)12-16/h1-2,5-12H
InChIKeyOPIZJQCFKRMMRM-UHFFFAOYSA-N
XLogP3.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-ethynylphenoxy)phenyl]methanamine chloride
CID 158188538
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene
CID 20521209
1-ethoxy-3-ethynylbenzene
CID 53434126
2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride
CID 88660906
(3-ethynylphenyl) carbonofluoridate
CID 145368257
1-(3-ethynylphenoxy)-2-nitrobenzene
CID 166925142
(3-ethynylphenyl) trifluoromethanesulfonate
CID 101373123
1,3-dichloro-2-[(3-ethynylphenoxy)methyl]benzene
CID 91757458
1-(3,3-difluoropropoxy)-3-ethynylbenzene
CID 86627697
6-(3-ethynylphenoxy)-7H-purine
CID 166817526
1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene
CID 139902783

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-(3-ethynylphenoxy)benzene?
The IUPAC name of 1-ethynyl-3-(3-ethynylphenoxy)benzene (CID 22494552) is 1-ethynyl-3-(3-ethynylphenoxy)benzene.
What is the SMILES notation for 1-ethynyl-3-(3-ethynylphenoxy)benzene?
The canonical SMILES for 1-ethynyl-3-(3-ethynylphenoxy)benzene is C#Cc1cccc(Oc2cccc(C#C)c2)c1.
What is the InChIKey of 1-ethynyl-3-(3-ethynylphenoxy)benzene?
The InChIKey is OPIZJQCFKRMMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O/c1-3-13-7-5-9-15(11-13)17-16-10-6-8-14(4-2)12-16/h1-2,5-12H.
What are the key properties of 1-ethynyl-3-(3-ethynylphenoxy)benzene?
1-ethynyl-3-(3-ethynylphenoxy)benzene has a molecular weight of 218.25 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-(3-ethynylphenoxy)benzene is sourced from PubChem (CID 22494552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).