2-methoxy-4-(prop-2-en-1-yl)phenyl 1-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate

• ChemBase ID: 187473
• Molecular Formular: C25H18O6
• Molecular Mass: 414.40682
• Monoisotopic Mass: 414.1103383
• SMILES: c12C(=O)c3c(C(=O)c1ccc(c2O)C(=O)Oc1c(cc(cc1)CC=C)OC)cccc3
• Canonical SMILES: C=CCc1ccc(c(c1)OC)OC(=O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C25H18O6/c1-3-6-14-9-12-19(20(13-14)30-2)31-25(29)18-11-10-17-21(24(18)28)23(27)16-8-5-4-7-15(16)22(17)26/h3-5,7-13,28H,1,6H2,2H3
• InChIKey: CFRODJHXEPRBME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(prop-2-en-1-yl)phenyl 1-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate
• IUPAC Traditional name: 2-methoxy-4-(prop-2-en-1-yl)phenyl 1-hydroxy-9,10-dioxoanthracene-2-carboxylate

Database IDs

• PubChem SID: 164243383
• PubChem CID: 3796829

CALCULATED PROPERTIES

• Acid pKa: 9.700686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.5174484
• LogD (pH = 7.4): 6.5153303
• Log P: 6.5174756
• Molar Refractivity: 115.6853 cm^3
• Polarizability: 43.862797 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds