4-butyl-2-oxo-2H-chromen-7-yl 3-methoxybenzoate

• ChemBase ID: 194766
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)c1cc(OC)ccc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C21H20O5/c1-3-4-6-14-12-20(22)26-19-13-17(9-10-18(14)19)25-21(23)15-7-5-8-16(11-15)24-2/h5,7-13H,3-4,6H2,1-2H3
• InChIKey: ZBNZKORPWHUGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-2-oxo-2H-chromen-7-yl 3-methoxybenzoate
• IUPAC Traditional name: 4-butyl-2-oxochromen-7-yl 3-methoxybenzoate

Database IDs

• PubChem SID: 164250676
• PubChem CID: 1798236

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.920224
• LogD (pH = 7.4): 4.920224
• Log P: 4.920224
• Molar Refractivity: 97.8997 cm^3
• Polarizability: 37.73169 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds