3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2-oxo-2H-chromen-6-yl)propanamide

• ChemBase ID: 218477
• Molecular Formular: C26H23NO6
• Molecular Mass: 445.46392
• Monoisotopic Mass: 445.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C26H23NO6/c1-15(2)14-31-19-6-7-20-16(3)21(26(30)33-23(20)13-19)8-10-24(28)27-18-5-9-22-17(12-18)4-11-25(29)32-22/h4-7,9,11-13H,1,8,10,14H2,2-3H3,(H,27,28)
• InChIKey: MFPGXARIFRRLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2-oxo-2H-chromen-6-yl)propanamide
• IUPAC Traditional name: 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(2-oxochromen-6-yl)propanamide

Database IDs

• PubChem SID: 164274387
• PubChem CID: 16408439

CALCULATED PROPERTIES

• Acid pKa: 14.358397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.108556
• LogD (pH = 7.4): 4.108556
• Log P: 4.108556
• Molar Refractivity: 124.7309 cm^3
• Polarizability: 47.032104 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds