2-[(2-phenoxy-4-phenylbut-3-ynoxy)methyl]oxirane

C19H18O3 — CID 101054183

IUPAC2-[(2-phenoxy-4-phenylbut-3-ynoxy)methyl]oxirane
SMILESC(#CC(COCC1CO1)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O3/c1-3-7-16(8-4-1)11-12-18(13-20-14-19-15-21-19)22-17-9-5-2-6-10-17/h1-10,18-19H,13-15H2
InChIKeyFHORHTDCFWJUSS-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.90
Rot. Bonds6

About 2-[(2-phenoxy-4-phenylbut-3-ynoxy)methyl]oxirane

2-[(2-phenoxy-4-phenylbut-3-ynoxy)methyl]oxirane (PubChem CID 101054183) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[(2-phenoxy-4-phenylbut-3-ynoxy)methyl]oxirane.

Molecular Properties

Compound Name2-[(2-phenoxy-4-phenylbut-3-ynoxy)methyl]oxirane
PubChem CID101054183
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name2-[(2-phenoxy-4-phenylbut-3-ynoxy)methyl]oxirane
SMILESC(#CC(COCC1CO1)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C19H18O3/c1-3-7-16(8-4-1)11-12-18(13-20-14-19-15-21-19)22-17-9-5-2-6-10-17/h1-10,18-19H,13-15H2
InChIKeyFHORHTDCFWJUSS-UHFFFAOYSA-N
XLogP2.90
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenoxy-4-phenylbut-3-ynoxy)methyl]oxirane?
The IUPAC name of 2-[(2-phenoxy-4-phenylbut-3-ynoxy)methyl]oxirane (CID 101054183) is 2-[(2-phenoxy-4-phenylbut-3-ynoxy)methyl]oxirane.
What is the SMILES notation for 2-[(2-phenoxy-4-phenylbut-3-ynoxy)methyl]oxirane?
The canonical SMILES for 2-[(2-phenoxy-4-phenylbut-3-ynoxy)methyl]oxirane is C(#CC(COCC1CO1)Oc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(2-phenoxy-4-phenylbut-3-ynoxy)methyl]oxirane?
The InChIKey is FHORHTDCFWJUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-3-7-16(8-4-1)11-12-18(13-20-14-19-15-21-19)22-17-9-5-2-6-10-17/h1-10,18-19H,13-15H2.
What are the key properties of 2-[(2-phenoxy-4-phenylbut-3-ynoxy)methyl]oxirane?
2-[(2-phenoxy-4-phenylbut-3-ynoxy)methyl]oxirane has a molecular weight of 294.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenoxy-4-phenylbut-3-ynoxy)methyl]oxirane is sourced from PubChem (CID 101054183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).