(E)-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(2,4,5-trimethoxyphenyl)methylidene]amine

• ChemBase ID: 183735
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: O1c2c(OCC1C/N=C/c1c(cc(c(c1)OC)OC)OC)cccc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=N/CC1COc2c(O1)cccc2)OC
• InChI: InChI=1S/C19H21NO5/c1-21-17-9-19(23-3)18(22-2)8-13(17)10-20-11-14-12-24-15-6-4-5-7-16(15)25-14/h4-10,14H,11-12H2,1-3H3/b20-10+
• InChIKey: PYMSSXKLRDHDOS-KEBDBYFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(2,4,5-trimethoxyphenyl)methylidene]amine
• IUPAC Traditional name: (E)-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[(2,4,5-trimethoxyphenyl)methylidene]amine

Database IDs

• PubChem SID: 164239645
• PubChem CID: 3740793

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.703427
• LogD (pH = 7.4): 2.8219512
• Log P: 2.8236923
• Molar Refractivity: 93.702 cm^3
• Polarizability: 36.198135 Å^3
• Polar Surface Area: 58.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds