ethyl 3-{7-[(3-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 196498
• Molecular Formular: C24H26O6
• Molecular Mass: 410.45964
• Monoisotopic Mass: 410.17293855
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(OC)ccc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cccc(c1)OC
• InChI: InChI=1S/C24H26O6/c1-5-28-22(25)12-10-20-15(2)19-9-11-21(16(3)23(19)30-24(20)26)29-14-17-7-6-8-18(13-17)27-4/h6-9,11,13H,5,10,12,14H2,1-4H3
• InChIKey: YLHHJNIAZZUATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{7-[(3-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{7-[(3-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164252408
• PubChem CID: 1801025

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.472454
• LogD (pH = 7.4): 4.472454
• Log P: 4.472454
• Molar Refractivity: 113.153 cm^3
• Polarizability: 43.907845 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds