methyl 4-({[3-(3-ethoxy-3-oxopropyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate

• ChemBase ID: 196860
• Molecular Formular: C24H24O7
• Molecular Mass: 424.44316
• Monoisotopic Mass: 424.15220311
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(C(=O)OC)cc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H24O7/c1-4-29-22(25)12-11-20-15(2)19-10-9-18(13-21(19)31-24(20)27)30-14-16-5-7-17(8-6-16)23(26)28-3/h5-10,13H,4,11-12,14H2,1-3H3
• InChIKey: MXYUPYUEHGOCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[3-(3-ethoxy-3-oxopropyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[3-(3-ethoxy-3-oxopropyl)-4-methyl-2-oxochromen-7-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164252770
• PubChem CID: 1749785

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.120181
• LogD (pH = 7.4): 4.120181
• Log P: 4.120181
• Molar Refractivity: 113.6739 cm^3
• Polarizability: 44.062336 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds