ethyl 3-(4-methyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-3-yl)propanoate

• ChemBase ID: 196445
• Molecular Formular: C24H24O5
• Molecular Mass: 392.44436
• Monoisotopic Mass: 392.16237387
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC/C=C/c1ccccc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC/C=C/c1ccccc1
• InChI: InChI=1S/C24H24O5/c1-3-27-23(25)14-13-21-17(2)20-12-11-19(16-22(20)29-24(21)26)28-15-7-10-18-8-5-4-6-9-18/h4-12,16H,3,13-15H2,1-2H3/b10-7+
• InChIKey: YTMTXNJALFYIKN-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-methyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-(4-methyl-2-oxo-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}chromen-3-yl)propanoate

Database IDs

• PubChem SID: 164252355
• PubChem CID: 1800900

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7266197
• LogD (pH = 7.4): 4.7266197
• Log P: 4.7266197
• Molar Refractivity: 111.9672 cm^3
• Polarizability: 43.13659 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds