4-[3-methoxy-4-(2-methylpropoxy)phenyl]-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-2,5,10-trione

• ChemBase ID: 221793
• Molecular Formular: C24H22O6
• Molecular Mass: 406.42788
• Monoisotopic Mass: 406.14163842
• SMILES: C12=C(C(=O)c3c(C1=O)cccc3)OC(=O)CC2c1cc(c(OCC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(C)C)C1CC(=O)OC2=C1C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C24H22O6/c1-13(2)12-29-18-9-8-14(10-19(18)28-3)17-11-20(25)30-24-21(17)22(26)15-6-4-5-7-16(15)23(24)27/h4-10,13,17H,11-12H2,1-3H3
• InChIKey: MPRRNXRRGLPWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-methoxy-4-(2-methylpropoxy)phenyl]-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-2,5,10-trione
• IUPAC Traditional name: 4-[3-methoxy-4-(2-methylpropoxy)phenyl]-3H,4H-naphtho[2,3-b]pyran-2,5,10-trione

Database IDs

• PubChem SID: 164277703
• PubChem CID: 42648901

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.424062
• LogD (pH = 7.4): 3.424062
• Log P: 3.424062
• Molar Refractivity: 111.1971 cm^3
• Polarizability: 42.554672 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds