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

• ChemBase ID: 221591
• Molecular Formular: C21H16O6
• Molecular Mass: 364.34814
• Monoisotopic Mass: 364.09468823
• SMILES: C12=C(C(=O)c3c(C1=O)cccc3)OC(=O)CC2c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)OC2=C1C(=O)c1c(C2=O)cccc1)OC
• InChI: InChI=1S/C21H16O6/c1-25-11-7-8-16(26-2)14(9-11)15-10-17(22)27-21-18(15)19(23)12-5-3-4-6-13(12)20(21)24/h3-9,15H,10H2,1-2H3
• InChIKey: UBYSQTHXKDIULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277501
• PubChem CID: 42648849

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1797588
• LogD (pH = 7.4): 2.1797588
• Log P: 2.1797588
• Molar Refractivity: 97.4529 cm^3
• Polarizability: 37.04383 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds