(2Z)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 207979
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12O/C(=C\c3c(cc(c(c3)OC)OC)OC)/C(=O)c2ccc(c1CN1CCCC1)O
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCC1)O)OC
• InChI: InChI=1S/C23H25NO6/c1-27-18-12-20(29-3)19(28-2)10-14(18)11-21-22(26)15-6-7-17(25)16(23(15)30-21)13-24-8-4-5-9-24/h6-7,10-12,25H,4-5,8-9,13H2,1-3H3/b21-11-
• InChIKey: VBGVNTIRLDOCGH-NHDPSOOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164263889
• PubChem CID: 1782059

CALCULATED PROPERTIES

• Acid pKa: 8.303943
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.68180436
• LogD (pH = 7.4): 1.5947237
• Log P: 1.5571123
• Molar Refractivity: 114.5005 cm^3
• Polarizability: 43.4435 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds