7-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methoxy]-3-phenyl-4H-chromen-4-one

• ChemBase ID: 195245
• Molecular Formular: C24H17ClO5
• Molecular Mass: 420.84178
• Monoisotopic Mass: 420.07645132
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1c3c(cc(c1)Cl)COCO3)cc2)c1ccccc1
• Canonical SMILES: Clc1cc(COc2ccc3c(c2)occ(c3=O)c2ccccc2)c2c(c1)COCO2
• InChI: InChI=1S/C24H17ClO5/c25-18-8-16-11-27-14-30-24(16)17(9-18)12-28-19-6-7-20-22(10-19)29-13-21(23(20)26)15-4-2-1-3-5-15/h1-10,13H,11-12,14H2
• InChIKey: QQSHADPIQOZCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methoxy]-3-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methoxy]-3-phenylchromen-4-one

Database IDs

• PubChem SID: 164251155
• PubChem CID: 1522844

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.1650963
• LogD (pH = 7.4): 5.1650963
• Log P: 5.1650963
• Molar Refractivity: 112.4916 cm^3
• Polarizability: 43.557865 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds