8-{[bis(propan-2-yl)amino]methyl}-3-(4-chlorophenyl)-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 189554
• Molecular Formular: C22H24ClNO3
• Molecular Mass: 385.88386
• Monoisotopic Mass: 385.14447131
• SMILES: c1(c2c(c(=O)c(co2)c2ccc(cc2)Cl)ccc1O)CN(C(C)C)C(C)C
• Canonical SMILES: Clc1ccc(cc1)c1coc2c(c1=O)ccc(c2CN(C(C)C)C(C)C)O
• InChI: InChI=1S/C22H24ClNO3/c1-13(2)24(14(3)4)11-18-20(25)10-9-17-21(26)19(12-27-22(17)18)15-5-7-16(23)8-6-15/h5-10,12-14,25H,11H2,1-4H3
• InChIKey: NTRYRLYSHYWKST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[bis(propan-2-yl)amino]methyl}-3-(4-chlorophenyl)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-8-[(diisopropylamino)methyl]-7-hydroxychromen-4-one

Database IDs

• PubChem SID: 164245464
• PubChem CID: 5345059

CALCULATED PROPERTIES

• Acid pKa: 4.820887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7070763
• LogD (pH = 7.4): 3.7834175
• Log P: 3.7844167
• Molar Refractivity: 109.4034 cm^3
• Polarizability: 42.14633 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds