2-oxo-2H-chromen-4-yl 3,4-dimethoxybenzoate

• ChemBase ID: 193323
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c1(cc(=O)oc2c1cccc2)OC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1cc(=O)oc2c1cccc2
• InChI: InChI=1S/C18H14O6/c1-21-14-8-7-11(9-16(14)22-2)18(20)24-15-10-17(19)23-13-6-4-3-5-12(13)15/h3-10H,1-2H3
• InChIKey: SVMQUKKEMLHRMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-4-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 2-oxochromen-4-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164249233
• PubChem CID: 753739

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.679471
• LogD (pH = 7.4): 2.679471
• Log P: 2.679471
• Molar Refractivity: 86.1893 cm^3
• Polarizability: 32.931152 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds