6,8-dichloro-3-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)-2H-chromen-2-one

• ChemBase ID: 209355
• Molecular Formular: C19H10Cl2O5
• Molecular Mass: 389.1857
• Monoisotopic Mass: 387.99052878
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3Cl)Cl)c2c(oc(=O)c1)c(c(cc2)O)C
• Canonical SMILES: Clc1cc(Cl)c2c(c1)cc(c(=O)o2)c1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C19H10Cl2O5/c1-8-15(22)3-2-11-12(7-16(23)25-17(8)11)13-5-9-4-10(20)6-14(21)18(9)26-19(13)24/h2-7,22H,1H3
• InChIKey: LLCKNYVFVAMTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-3-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)-2H-chromen-2-one
• IUPAC Traditional name: 6,8-dichloro-3-(7-hydroxy-8-methyl-2-oxochromen-4-yl)chromen-2-one

Database IDs

• PubChem SID: 164265265
• PubChem CID: 5578453

CALCULATED PROPERTIES

• Acid pKa: 8.062085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.325565
• LogD (pH = 7.4): 4.241766
• Log P: 4.3267465
• Molar Refractivity: 97.3638 cm^3
• Polarizability: 36.882984 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds