5-hydroxy-3-(4-methoxyphenyl)-10-(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase ID: 227942
• Molecular Formular: C29H21NO7
• Molecular Mass: 495.47954
• Monoisotopic Mass: 495.13180202
• SMILES: c12c(c3C(c4c(=O)[nH]c5c(c4)ccc(c5)C)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C29H21NO7/c1-14-3-4-16-10-19(29(34)30-21(16)9-14)18-11-24(32)37-23-12-22(31)26-27(33)20(13-36-28(26)25(18)23)15-5-7-17(35-2)8-6-15/h3-10,12-13,18,31H,11H2,1-2H3,(H,30,34)
• InChIKey: ZKJNTAGXSYMSCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-(4-methoxyphenyl)-10-(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC Traditional name: 5-hydroxy-3-(4-methoxyphenyl)-10-(7-methyl-2-oxo-1H-quinolin-3-yl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

Database IDs

• PubChem SID: 164283852
• PubChem CID: 71755063

CALCULATED PROPERTIES

• Acid pKa: 8.056215
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.8783307
• LogD (pH = 7.4): 4.793717
• Log P: 4.8795257
• Molar Refractivity: 136.8035 cm^3
• Polarizability: 51.129677 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds