2-(2-ethynylphenyl)-3-phenyloxirane

C16H12O — CID 72775430

IUPAC2-(2-ethynylphenyl)-3-phenyloxirane
SMILESC#Cc1ccccc1C1OC1c1ccccc1
InChIInChI=1S/C16H12O/c1-2-12-8-6-7-11-14(12)16-15(17-16)13-9-4-3-5-10-13/h1,3-11,15-16H
InChIKeyZQLUACWNUSURFL-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.48
Rot. Bonds2

About 2-(2-ethynylphenyl)-3-phenyloxirane

2-(2-ethynylphenyl)-3-phenyloxirane (PubChem CID 72775430) has the molecular formula C16H12O and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(2-ethynylphenyl)-3-phenyloxirane.

Molecular Properties

Compound Name2-(2-ethynylphenyl)-3-phenyloxirane
PubChem CID72775430
Molecular FormulaC16H12O
Molecular Weight220.27 g/mol
Exact Mass220.09
IUPAC Name2-(2-ethynylphenyl)-3-phenyloxirane
SMILESC#Cc1ccccc1C1OC1c1ccccc1
InChIInChI=1S/C16H12O/c1-2-12-8-6-7-11-14(12)16-15(17-16)13-9-4-3-5-10-13/h1,3-11,15-16H
InChIKeyZQLUACWNUSURFL-UHFFFAOYSA-N
XLogP3.48
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,6,8,9,11,12,14,15-decakis-phenyl-1,4,7,10,13-pentaoxacyclopentadecane
CID 20606657
2-(2-iodophenyl)-3-phenyloxirane
CID 12728141
8-oxatricyclo[4.3.0.07,9]nona-1,3,5-triene
CID 87081194
(2S,3S)-2-ethynyl-3-phenyloxirane
CID 11768694
2-(2-ethynylphenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 139255937
(2R,3S,4S,5R)-2,3,4,5-tetraphenyloxolane
CID 102288914
2-(2-ethynylphenyl)adamantane
CID 19857440
2-(4-methylphenyl)-3-phenyloxirane
CID 602487
2-(2,4-dichlorophenyl)-3-phenyloxirane
CID 86087520
(2R,3R)-2,3-bis(4-phenylphenyl)oxirane
CID 15400082
N-(4-methylphenyl)-N'-[2-[(2R,3R)-3-phenyloxiran-2-yl]phenyl]methanediimine
CID 102278189
(2R,3S)-2-phenyl-3-[(2S,3R)-3-phenyloxiran-2-yl]oxirane
CID 134931681

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethynylphenyl)-3-phenyloxirane?
The IUPAC name of 2-(2-ethynylphenyl)-3-phenyloxirane (CID 72775430) is 2-(2-ethynylphenyl)-3-phenyloxirane.
What is the SMILES notation for 2-(2-ethynylphenyl)-3-phenyloxirane?
The canonical SMILES for 2-(2-ethynylphenyl)-3-phenyloxirane is C#Cc1ccccc1C1OC1c1ccccc1.
What is the InChIKey of 2-(2-ethynylphenyl)-3-phenyloxirane?
The InChIKey is ZQLUACWNUSURFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O/c1-2-12-8-6-7-11-14(12)16-15(17-16)13-9-4-3-5-10-13/h1,3-11,15-16H.
What are the key properties of 2-(2-ethynylphenyl)-3-phenyloxirane?
2-(2-ethynylphenyl)-3-phenyloxirane has a molecular weight of 220.27 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethynylphenyl)-3-phenyloxirane is sourced from PubChem (CID 72775430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).