2-(4-methoxyphenyl)-5-methyl-10-propyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione

• ChemBase ID: 220668
• Molecular Formular: C23H22O5
• Molecular Mass: 378.41778
• Monoisotopic Mass: 378.1467238
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1ccc(cc1)OC)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c1OC(CC(=O)c1c(c2)C)c1ccc(cc1)OC
• InChI: InChI=1S/C23H22O5/c1-4-5-15-11-20(25)27-19-10-13(2)21-17(24)12-18(28-23(21)22(15)19)14-6-8-16(26-3)9-7-14/h6-11,18H,4-5,12H2,1-3H3
• InChIKey: ZLUDFHBHGTZXNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-5-methyl-10-propyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione
• IUPAC Traditional name: 2-(4-methoxyphenyl)-5-methyl-10-propyl-2H,3H-pyrano[2,3-f]chromene-4,8-dione

Database IDs

• PubChem SID: 164276578
• PubChem CID: 42648639

CALCULATED PROPERTIES

• Acid pKa: 14.655676
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4502
• LogD (pH = 7.4): 4.4502
• Log P: 4.4502
• Molar Refractivity: 105.8261 cm^3
• Polarizability: 40.621002 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds