ethyl 3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate

• ChemBase ID: 195618
• Molecular Formular: C17H20O5
• Molecular Mass: 304.3377
• Monoisotopic Mass: 304.13107374
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C17H20O5/c1-5-21-15(18)9-7-13-10(2)12-6-8-14(20-4)11(3)16(12)22-17(13)19/h6,8H,5,7,9H2,1-4H3
• InChIKey: KPSNCQZIQKWYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251528
• PubChem CID: 907187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9056525
• LogD (pH = 7.4): 2.9056525
• Log P: 2.9056525
• Molar Refractivity: 82.0772 cm^3
• Polarizability: 31.814232 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds