(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-N-(3-methoxypropyl)-4-methylhex-4-enamide

• ChemBase ID: 224977
• Molecular Formular: C21H29NO6
• Molecular Mass: 391.45806
• Monoisotopic Mass: 391.19948765
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)NCCCOC)\C)OC)C)COC2=O
• Canonical SMILES: COCCCNC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1O)C(=O)OC2)/C
• InChI: InChI=1S/C21H29NO6/c1-13(7-9-17(23)22-10-5-11-26-3)6-8-15-19(24)18-16(12-28-21(18)25)14(2)20(15)27-4/h6,24H,5,7-12H2,1-4H3,(H,22,23)/b13-6+
• InChIKey: HFHPHPSFZNBNEN-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-N-(3-methoxypropyl)-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(3-methoxypropyl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280887
• PubChem CID: 52905532

CALCULATED PROPERTIES

• Acid pKa: 9.758771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9572892
• LogD (pH = 7.4): 2.9554334
• Log P: 2.9573152
• Molar Refractivity: 107.8612 cm^3
• Polarizability: 40.85267 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds