N-(4-methoxyphenyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 214645
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C24H25NO5/c1-14-18-11-15-9-10-24(2,3)30-20(15)13-21(18)29-23(27)19(14)12-22(26)25-16-5-7-17(28-4)8-6-16/h5-8,11,13H,9-10,12H2,1-4H3,(H,25,26)
• InChIKey: BCXIZUBLCSWBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164270555
• PubChem CID: 4967989

CALCULATED PROPERTIES

• Acid pKa: 10.960577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9031982
• LogD (pH = 7.4): 3.9030805
• Log P: 3.9032
• Molar Refractivity: 114.6254 cm^3
• Polarizability: 43.6113 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds