3-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-3-(4-methoxynaphthalen-1-yl)propanoic acid

• ChemBase ID: 217131
• Molecular Formular: C27H27NO8
• Molecular Mass: 493.50518
• Monoisotopic Mass: 493.17366683
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC(c1c2c(c(cc1)OC)cccc2)CC(=O)O)(C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)C(CC(=O)O)NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C27H27NO8/c1-27(2)13-21(30)26-20(29)10-15(11-23(26)36-27)35-14-24(31)28-19(12-25(32)33)17-8-9-22(34-3)18-7-5-4-6-16(17)18/h4-11,19,29H,12-14H2,1-3H3,(H,28,31)(H,32,33)
• InChIKey: QQBTVHISLTXTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-3-(4-methoxynaphthalen-1-yl)propanoic acid
• IUPAC Traditional name: 3-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}-3-(4-methoxynaphthalen-1-yl)propanoic acid

Database IDs

• PubChem SID: 164273041
• PubChem CID: 16407252

CALCULATED PROPERTIES

• Acid pKa: 3.8891559
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.8070704
• LogD (pH = 7.4): 0.20264098
• Log P: 3.4232373
• Molar Refractivity: 129.3491 cm^3
• Polarizability: 51.38155 Å^3
• Polar Surface Area: 131.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds