5-hydroxy-10-(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase ID: 227575
• Molecular Formular: C29H21NO8
• Molecular Mass: 511.47894
• Monoisotopic Mass: 511.12671664
• SMILES: c12c(c3C(c4c(=O)[nH]c5c(c4)cc(cc5)OC)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C29H21NO8/c1-35-16-5-3-14(4-6-16)20-13-37-28-25-18(11-24(32)38-23(25)12-22(31)26(28)27(20)33)19-10-15-9-17(36-2)7-8-21(15)30-29(19)34/h3-10,12-13,18,31H,11H2,1-2H3,(H,30,34)
• InChIKey: QNNHNYIQSFDNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-10-(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC Traditional name: 5-hydroxy-10-(6-methoxy-2-oxo-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

Database IDs

• PubChem SID: 164283485
• PubChem CID: 71754703

CALCULATED PROPERTIES

• Acid pKa: 8.056215
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.2072377
• LogD (pH = 7.4): 4.1226244
• Log P: 4.2084327
• Molar Refractivity: 138.2255 cm^3
• Polarizability: 51.90377 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds