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

• ChemBase ID: 197058
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(ccc(c1)C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1cc(C)ccc1C
• InChI: InChI=1S/C22H22O5/c1-13-5-6-14(2)16(9-13)12-26-17-7-8-18-15(3)19(11-21(23)25-4)22(24)27-20(18)10-17/h5-10H,11-12H2,1-4H3
• InChIKey: VLPSZRSCFQDFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252968
• PubChem CID: 1304522

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3421702
• LogD (pH = 7.4): 4.3421702
• Log P: 4.3421702
• Molar Refractivity: 102.3814 cm^3
• Polarizability: 39.464333 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