2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 216606
• Molecular Formular: C26H29NO5
• Molecular Mass: 435.51216
• Monoisotopic Mass: 435.20457303
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C
• InChI: InChI=1S/C26H29NO5/c1-16(2)15-31-23-11-10-21-17(3)22(26(29)32-25(21)18(23)4)14-24(28)27-13-12-19-6-8-20(30-5)9-7-19/h6-11H,1,12-15H2,2-5H3,(H,27,28)
• InChIKey: DUUULMLXQQDDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-{4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164272516
• PubChem CID: 16406880

CALCULATED PROPERTIES

• Acid pKa: 14.713831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.205189
• LogD (pH = 7.4): 4.205189
• Log P: 4.205189
• Molar Refractivity: 123.9529 cm^3
• Polarizability: 47.79007 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds