methyl 2-{7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 196434
• Molecular Formular: C23H24O5
• Molecular Mass: 380.43366
• Monoisotopic Mass: 380.16237387
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(ccc(c1)C)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1cc(C)ccc1C
• InChI: InChI=1S/C23H24O5/c1-13-6-7-14(2)17(10-13)12-27-20-9-8-18-15(3)19(11-21(24)26-5)23(25)28-22(18)16(20)4/h6-10H,11-12H2,1-5H3
• InChIKey: HCHGSHROQRFAJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}acetate

Database IDs

• PubChem SID: 164252344
• PubChem CID: 1800861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.855592
• LogD (pH = 7.4): 4.855592
• Log P: 4.855592
• Molar Refractivity: 107.4226 cm^3
• Polarizability: 41.230045 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