(2Z)-7-(azepan-1-ylmethyl)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 210374
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: c12O/C(=C\c3c(c(OC)ccc3)OC)/C(=O)c2ccc(c1CN1CCCCCC1)O
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2CN1CCCCCC1)O
• InChI: InChI=1S/C24H27NO5/c1-28-20-9-7-8-16(23(20)29-2)14-21-22(27)17-10-11-19(26)18(24(17)30-21)15-25-12-5-3-4-6-13-25/h7-11,14,26H,3-6,12-13,15H2,1-2H3/b21-14-
• InChIKey: FOZVYOUQOFKHMO-STZFKDTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-7-(azepan-1-ylmethyl)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-7-(azepan-1-ylmethyl)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one

Database IDs

• PubChem SID: 164266284
• PubChem CID: 1791718

CALCULATED PROPERTIES

• Acid pKa: 6.1353106
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8363072
• LogD (pH = 7.4): 2.5194633
• Log P: 2.5096626
• Molar Refractivity: 117.2393 cm^3
• Polarizability: 44.59675 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds