3-(3,4-dimethoxyphenyl)-2-methyl-7-[2-(morpholin-4-yl)ethoxy]-4H-chromen-4-one hydrochloride

• ChemBase ID: 219674
• Molecular Formular: C24H28ClNO6
• Molecular Mass: 461.93522
• Monoisotopic Mass: 461.1605153
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OCCN1CCOCC1)c1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OCCN1CCOCC1.Cl
• InChI: InChI=1S/C24H27NO6.ClH/c1-16-23(17-4-7-20(27-2)22(14-17)28-3)24(26)19-6-5-18(15-21(19)31-16)30-13-10-25-8-11-29-12-9-25;/h4-7,14-15H,8-13H2,1-3H3;1H
• InChIKey: WCWBVTBGHCAFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-2-methyl-7-[2-(morpholin-4-yl)ethoxy]-4H-chromen-4-one hydrochloride
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-2-methyl-7-[2-(morpholin-4-yl)ethoxy]chromen-4-one hydrochloride

Database IDs

• PubChem SID: 164275584
• PubChem CID: 52994254

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.452661
• LogD (pH = 7.4): 2.8581338
• Log P: 2.8667712
• Molar Refractivity: 118.0425 cm^3
• Polarizability: 45.368446 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds