[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl][(3,4-dimethoxyphenyl)methylidene]amine

• ChemBase ID: 186827
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: c1(cc2c(OCO2)cc1)C(c1ccccc1)CCN=Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C=NCCC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C25H25NO4/c1-27-22-10-8-18(14-24(22)28-2)16-26-13-12-21(19-6-4-3-5-7-19)20-9-11-23-25(15-20)30-17-29-23/h3-11,14-16,21H,12-13,17H2,1-2H3
• InChIKey: CIMBWRCZKFKGHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl][(3,4-dimethoxyphenyl)methylidene]amine
• IUPAC Traditional name: [3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl][(3,4-dimethoxyphenyl)methylidene]amine

Database IDs

• PubChem SID: 164242737
• PubChem CID: 4310438

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.835217
• LogD (pH = 7.4): 5.02032
• Log P: 5.108503
• Molar Refractivity: 116.9013 cm^3
• Polarizability: 45.022068 Å^3
• Polar Surface Area: 49.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E Conformers
• Classification: Derivatives & analogs of Natural Compounds