1-{4-[2-hydroxy-3-(2-methoxy-4-propanoylphenoxy)propoxy]-3-methoxyphenyl}propan-1-one

• ChemBase ID: 185300
• Molecular Formular: C23H28O7
• Molecular Mass: 416.46422
• Monoisotopic Mass: 416.18350324
• SMILES: c1(cc(c(OCC(COc2c(cc(C(=O)CC)cc2)OC)O)cc1)OC)C(=O)CC
• Canonical SMILES: CCC(=O)c1ccc(c(c1)OC)OCC(COc1ccc(cc1OC)C(=O)CC)O
• InChI: InChI=1S/C23H28O7/c1-5-18(25)15-7-9-20(22(11-15)27-3)29-13-17(24)14-30-21-10-8-16(19(26)6-2)12-23(21)28-4/h7-12,17,24H,5-6,13-14H2,1-4H3
• InChIKey: ZPRYCPWLOCWSSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-hydroxy-3-(2-methoxy-4-propanoylphenoxy)propoxy]-3-methoxyphenyl}propan-1-one
• IUPAC Traditional name: 1-{4-[2-hydroxy-3-(2-methoxy-4-propanoylphenoxy)propoxy]-3-methoxyphenyl}propan-1-one

Database IDs

• PubChem SID: 164241210
• PubChem CID: 1364711

CALCULATED PROPERTIES

• Acid pKa: 13.641386
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.0303135
• LogD (pH = 7.4): 3.0303133
• Log P: 3.0303135
• Molar Refractivity: 112.0217 cm^3
• Polarizability: 43.635807 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds