2-({2-methyl-6-[3-methyl-2-(oxiran-2-ylmethyl)phenoxy]phenyl}methyl)oxirane

• ChemBase ID: 112527
• Molecular Formular: C20H22O3
• Molecular Mass: 310.38688
• Monoisotopic Mass: 310.15689456
• SMILES: Cc1cccc(Oc2cccc(C)c2CC2CO2)c1CC1CO1
• Canonical SMILES: Cc1cccc(c1CC1OC1)Oc1cccc(c1CC1OC1)C
• InChI: InChI=1S/C20H22O3/c1-13-5-3-7-19(17(13)9-15-11-21-15)23-20-8-4-6-14(2)18(20)10-16-12-22-16/h3-8,15-16H,9-12H2,1-2H3
• InChIKey: JSLQIUPIXLBHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-methyl-6-[3-methyl-2-(oxiran-2-ylmethyl)phenoxy]phenyl}methyl)oxirane
• IUPAC Traditional name: 2-({2-methyl-6-[3-methyl-2-(oxiran-2-ylmethyl)phenoxy]phenyl}methyl)oxirane
• Synonyms: 2,3-EPOXY PROPYL-m-TOLYL ETHER

Database IDs

• PubChem SID: 162106753
• PubChem CID: 44135557

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.605736
• LogD (pH = 7.4): 4.605736
• Log P: 4.605736
• Molar Refractivity: 90.427795 cm^3
• Polarizability: 35.005108 Å^3
• Polar Surface Area: 34.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224530

MP Biomedicals Rare Chemical collection