(2Z)-7-{[bis(2-methoxyethyl)amino]methyl}-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 208477
• Molecular Formular: C25H31NO8
• Molecular Mass: 473.51554
• Monoisotopic Mass: 473.20496696
• SMILES: c12O/C(=C\c3c(c(c(cc3)OC)OC)OC)/C(=O)c2ccc(c1CN(CCOC)CCOC)O
• Canonical SMILES: COCCN(Cc1c(O)ccc2c1O/C(=C\c1ccc(c(c1OC)OC)OC)/C2=O)CCOC
• InChI: InChI=1S/C25H31NO8/c1-29-12-10-26(11-13-30-2)15-18-19(27)8-7-17-22(28)21(34-24(17)18)14-16-6-9-20(31-3)25(33-5)23(16)32-4/h6-9,14,27H,10-13,15H2,1-5H3/b21-14-
• InChIKey: VVQATCUKPIAOHR-STZFKDTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-7-{[bis(2-methoxyethyl)amino]methyl}-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-7-{[bis(2-methoxyethyl)amino]methyl}-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164264387
• PubChem CID: 1783975

CALCULATED PROPERTIES

• Acid pKa: 7.454009
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 0.8266882
• LogD (pH = 7.4): 1.4544904
• Log P: 1.5453324
• Molar Refractivity: 129.0465 cm^3
• Polarizability: 49.267143 Å^3
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds