phenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone

C18H14O3 — CID 101476497

IUPACphenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone
SMILESC#CCOc1ccccc1C1OC1C(=O)c1ccccc1
InChIInChI=1S/C18H14O3/c1-2-12-20-15-11-7-6-10-14(15)17-18(21-17)16(19)13-8-4-3-5-9-13/h1,3-11,17-18H,12H2
InChIKeyXEFIGCDNUNFIRY-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.02
Rot. Bonds5

About phenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone

phenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone (PubChem CID 101476497) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is phenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone.

Molecular Properties

Compound Namephenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone
PubChem CID101476497
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Namephenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone
SMILESC#CCOc1ccccc1C1OC1C(=O)c1ccccc1
InChIInChI=1S/C18H14O3/c1-2-12-20-15-11-7-6-10-14(15)17-18(21-17)16(19)13-8-4-3-5-9-13/h1,3-11,17-18H,12H2
InChIKeyXEFIGCDNUNFIRY-UHFFFAOYSA-N
XLogP3.02
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.02
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 phenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone?
The IUPAC name of phenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone (CID 101476497) is phenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone.
What is the SMILES notation for phenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone?
The canonical SMILES for phenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone is C#CCOc1ccccc1C1OC1C(=O)c1ccccc1.
What is the InChIKey of phenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone?
The InChIKey is XEFIGCDNUNFIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3/c1-2-12-20-15-11-7-6-10-14(15)17-18(21-17)16(19)13-8-4-3-5-9-13/h1,3-11,17-18H,12H2.
What are the key properties of phenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone?
phenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone has a molecular weight of 278.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-(2-prop-2-ynoxyphenyl)oxiran-2-yl]methanone is sourced from PubChem (CID 101476497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).