5-hydroxy-3-(4-methoxyphenyl)-10-(pyridin-3-yl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase ID: 227946
• Molecular Formular: C24H17NO6
• Molecular Mass: 415.39488
• Monoisotopic Mass: 415.10558727
• SMILES: c12c(c3c(OC(=O)CC3c3cnccc3)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cccnc1
• InChI: InChI=1S/C24H17NO6/c1-29-15-6-4-13(5-7-15)17-12-30-24-21-16(14-3-2-8-25-11-14)9-20(27)31-19(21)10-18(26)22(24)23(17)28/h2-8,10-12,16,26H,9H2,1H3
• InChIKey: XAPNQHXBPMKFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-(4-methoxyphenyl)-10-(pyridin-3-yl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC Traditional name: 5-hydroxy-3-(4-methoxyphenyl)-10-(pyridin-3-yl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

Database IDs

• PubChem SID: 164283856
• PubChem CID: 71755066

CALCULATED PROPERTIES

• Acid pKa: 8.056594
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5603569
• LogD (pH = 7.4): 3.555471
• Log P: 3.642406
• Molar Refractivity: 111.0683 cm^3
• Polarizability: 42.640896 Å^3
• Polar Surface Area: 94.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds