methyl 2-({1-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetate

• ChemBase ID: 181242
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: c1(=O)oc2c(c3c1cccc3)c(cc(c2)OCC(=O)OC)C
• Canonical SMILES: COC(=O)COc1cc(C)c2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C17H14O5/c1-10-7-11(21-9-15(18)20-2)8-14-16(10)12-5-3-4-6-13(12)17(19)22-14/h3-8H,9H2,1-2H3
• InChIKey: HPEQGTDGWZXAMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({1-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetate
• IUPAC Traditional name: methyl 2-({1-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetate

Database IDs

• PubChem SID: 164237152
• PubChem CID: 782886

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.904955
• LogD (pH = 7.4): 2.904955
• Log P: 2.904955
• Molar Refractivity: 79.2972 cm^3
• Polarizability: 31.832975 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds