bis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone

C21H22O3 — CID 22123760

IUPACbis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone
SMILESO=C(c1ccc(CCC2CO2)cc1)c1ccc(CCC2CO2)cc1
InChIInChI=1S/C21H22O3/c22-21(17-7-1-15(2-8-17)5-11-19-13-23-19)18-9-3-16(4-10-18)6-12-20-14-24-20/h1-4,7-10,19-20H,5-6,11-14H2
InChIKeyFATBJYXZEXGVJV-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.58
Rot. Bonds8

About bis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone

bis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone (PubChem CID 22123760) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is bis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone.

Molecular Properties

Compound Namebis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone
PubChem CID22123760
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Namebis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone
SMILESO=C(c1ccc(CCC2CO2)cc1)c1ccc(CCC2CO2)cc1
InChIInChI=1S/C21H22O3/c22-21(17-7-1-15(2-8-17)5-11-19-13-23-19)18-9-3-16(4-10-18)6-12-20-14-24-20/h1-4,7-10,19-20H,5-6,11-14H2
InChIKeyFATBJYXZEXGVJV-UHFFFAOYSA-N
XLogP3.58
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone?
The IUPAC name of bis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone (CID 22123760) is bis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone.
What is the SMILES notation for bis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone?
The canonical SMILES for bis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone is O=C(c1ccc(CCC2CO2)cc1)c1ccc(CCC2CO2)cc1.
What is the InChIKey of bis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone?
The InChIKey is FATBJYXZEXGVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c22-21(17-7-1-15(2-8-17)5-11-19-13-23-19)18-9-3-16(4-10-18)6-12-20-14-24-20/h1-4,7-10,19-20H,5-6,11-14H2.
What are the key properties of bis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone?
bis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone has a molecular weight of 322.40 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone is sourced from PubChem (CID 22123760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).