2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 193988
• Molecular Formular: C21H31NO3
• Molecular Mass: 345.47574
• Monoisotopic Mass: 345.23039386
• SMILES: C1(CC(=O)N2CCCC2)(c2c(OC)cccc2)CC(OCC1)C(C)C
• Canonical SMILES: COc1ccccc1C1(CCOC(C1)C(C)C)CC(=O)N1CCCC1
• InChI: InChI=1S/C21H31NO3/c1-16(2)19-14-21(10-13-25-19,15-20(23)22-11-6-7-12-22)17-8-4-5-9-18(17)24-3/h4-5,8-9,16,19H,6-7,10-15H2,1-3H3
• InChIKey: ICPZAUNHRGQUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyphenyl)-2-(propan-2-yl)oxan-4-yl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[2-isopropyl-4-(2-methoxyphenyl)oxan-4-yl]-1-(pyrrolidin-1-yl)ethanone

Database IDs

• PubChem SID: 164249898
• PubChem CID: 3820475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0127146
• LogD (pH = 7.4): 3.0127187
• Log P: 3.0127187
• Molar Refractivity: 99.5738 cm^3
• Polarizability: 39.06761 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds