ethyl 3-{4-methyl-2-oxo-7-[(pentamethylphenyl)methoxy]-2H-chromen-3-yl}propanoate

• ChemBase ID: 195897
• Molecular Formular: C27H32O5
• Molecular Mass: 436.53998
• Monoisotopic Mass: 436.22497412
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(c(c(c(c1C)C)C)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C27H32O5/c1-8-30-26(28)12-11-23-20(7)22-10-9-21(13-25(22)32-27(23)29)31-14-24-18(5)16(3)15(2)17(4)19(24)6/h9-10,13H,8,11-12,14H2,1-7H3
• InChIKey: NACJNDHSZFUHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{4-methyl-2-oxo-7-[(pentamethylphenyl)methoxy]-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{4-methyl-2-oxo-7-[(pentamethylphenyl)methoxy]chromen-3-yl}propanoate

Database IDs

• PubChem SID: 164251807
• PubChem CID: 1799605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.683811
• LogD (pH = 7.4): 6.683811
• Log P: 6.683811
• Molar Refractivity: 126.8546 cm^3
• Polarizability: 48.437782 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds