4,7-bis(4-butoxyphenyl)-1H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-naphtho[1,2-c]furan-1,3,9-trione

• ChemBase ID: 182137
• Molecular Formular: C32H36O6
• Molecular Mass: 516.62464
• Monoisotopic Mass: 516.25118887
• SMILES: C12C(=O)OC(=O)C1C(CC1=C2C(=O)CC(C1)c1ccc(cc1)OCCCC)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)C1CC(=O)C2=C(C1)CC(C1C2C(=O)OC1=O)c1ccc(cc1)OCCCC
• InChI: InChI=1S/C32H36O6/c1-3-5-15-36-24-11-7-20(8-12-24)22-17-23-18-26(21-9-13-25(14-10-21)37-16-6-4-2)29-30(28(23)27(33)19-22)32(35)38-31(29)34/h7-14,22,26,29-30H,3-6,15-19H2,1-2H3
• InChIKey: JYGVBDUPDUESNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-bis(4-butoxyphenyl)-1H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-naphtho[1,2-c]furan-1,3,9-trione
• IUPAC Traditional name: 4,7-bis(4-butoxyphenyl)-3aH,4H,5H,6H,7H,8H,9bH-naphtho[1,2-c]furan-1,3,9-trione

Database IDs

• PubChem SID: 164238047
• PubChem CID: 3449061

CALCULATED PROPERTIES

• Acid pKa: 18.013126
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.304104
• LogD (pH = 7.4): 6.304104
• Log P: 6.304104
• Molar Refractivity: 144.6148 cm^3
• Polarizability: 56.58581 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds