2-oxo-2H-chromen-4-yl 3-butoxybenzoate

• ChemBase ID: 193102
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(cc(=O)oc2c1cccc2)OC(=O)c1cc(OCCCC)ccc1
• Canonical SMILES: CCCCOc1cccc(c1)C(=O)Oc1cc(=O)oc2c1cccc2
• InChI: InChI=1S/C20H18O5/c1-2-3-11-23-15-8-6-7-14(12-15)20(22)25-18-13-19(21)24-17-10-5-4-9-16(17)18/h4-10,12-13H,2-3,11H2,1H3
• InChIKey: RWWKXTWXHURYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249012
• PubChem CID: 1792665

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1610413
• LogD (pH = 7.4): 4.1610413
• Log P: 4.1610413
• Molar Refractivity: 93.5997 cm^3
• Polarizability: 35.906708 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