2-[3-(furan-2-yl)-6-methylheptyl]-2,3-dihydro-1H-isoindole; oxalic acid

• ChemBase ID: 213715
• Molecular Formular: C22H29NO5
• Molecular Mass: 387.46936
• Monoisotopic Mass: 387.20457303
• SMILES: N1(Cc2c(C1)cccc2)CCC(c1occc1)CCC(C)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CC(CCC(c1ccco1)CCN1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H27NO.C2H2O4/c1-16(2)9-10-17(20-8-5-13-22-20)11-12-21-14-18-6-3-4-7-19(18)15-21;3-1(4)2(5)6/h3-8,13,16-17H,9-12,14-15H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: ZDAOBKMOFHQBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-yl)-6-methylheptyl]-2,3-dihydro-1H-isoindole; oxalic acid
• IUPAC Traditional name: 2-[3-(furan-2-yl)-6-methylheptyl]-1,3-dihydroisoindole; oxalic acid

Database IDs

• PubChem SID: 164269625
• PubChem CID: 44664542

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4862962
• LogD (pH = 7.4): 4.256188
• Log P: 5.01361
• Molar Refractivity: 92.492 cm^3
• Polarizability: 35.958008 Å^3
• Polar Surface Area: 16.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds