8-{[bis(2-methoxyethyl)amino]methyl}-4-(6-chloro-2-oxo-2H-chromen-3-yl)-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 210306
• Molecular Formular: C25H24ClNO7
• Molecular Mass: 485.91356
• Monoisotopic Mass: 485.12412979
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Cl)c2c(c(c(cc2)O)CN(CCOC)CCOC)oc(=O)c1
• Canonical SMILES: COCCN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2cc(Cl)ccc2oc1=O)CCOC
• InChI: InChI=1S/C25H24ClNO7/c1-31-9-7-27(8-10-32-2)14-20-21(28)5-4-17-18(13-23(29)34-24(17)20)19-12-15-11-16(26)3-6-22(15)33-25(19)30/h3-6,11-13,28H,7-10,14H2,1-2H3
• InChIKey: LUUFLDQMYSGUKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[bis(2-methoxyethyl)amino]methyl}-4-(6-chloro-2-oxo-2H-chromen-3-yl)-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 8-{[bis(2-methoxyethyl)amino]methyl}-4-(6-chloro-2-oxochromen-3-yl)-7-hydroxychromen-2-one

Database IDs

• PubChem SID: 164266216
• PubChem CID: 5579618

CALCULATED PROPERTIES

• Acid pKa: 6.429558
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9347819
• LogD (pH = 7.4): 1.8176835
• Log P: 1.7810748
• Molar Refractivity: 128.1475 cm^3
• Polarizability: 48.979527 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds