6-chloro-7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-4-phenyl-2H-chromen-2-one

• ChemBase ID: 185075
• Molecular Formular: C24H23ClO5
• Molecular Mass: 426.88942
• Monoisotopic Mass: 426.12340152
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)Cl)OCC(=O)C1CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)COc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1
• InChI: InChI=1S/C24H23ClO5/c1-24(2)13-16(8-9-29-24)20(26)14-28-22-12-21-18(10-19(22)25)17(11-23(27)30-21)15-6-4-3-5-7-15/h3-7,10-12,16H,8-9,13-14H2,1-2H3
• InChIKey: KVMRVXLLPSCCGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-7-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164240985
• PubChem CID: 3821264

CALCULATED PROPERTIES

• Acid pKa: 17.064178
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.588698
• LogD (pH = 7.4): 4.588698
• Log P: 4.588698
• Molar Refractivity: 123.8127 cm^3
• Polarizability: 44.46642 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds