2-oxo-2H-chromen-4-yl 4-(propan-2-yloxy)benzoate

• ChemBase ID: 193002
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c1(cc(=O)oc2c1cccc2)OC(=O)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)Oc1cc(=O)oc2c1cccc2)C
• InChI: InChI=1S/C19H16O5/c1-12(2)22-14-9-7-13(8-10-14)19(21)24-17-11-18(20)23-16-6-4-3-5-15(16)17/h3-12H,1-2H3
• InChIKey: LCVIERINSCJDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-4-yl 4-(propan-2-yloxy)benzoate
• IUPAC Traditional name: 2-oxochromen-4-yl 4-isopropoxybenzoate

Database IDs

• PubChem SID: 164248912
• PubChem CID: 888914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6105251
• LogD (pH = 7.4): 3.6105251
• Log P: 3.6105251
• Molar Refractivity: 88.8935 cm^3
• Polarizability: 34.06724 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds