3-(1,3-benzoxazol-2-yl)-2-oxo-2H-chromen-7-yl 2-methoxybenzoate

• ChemBase ID: 193626
• Molecular Formular: C24H15NO6
• Molecular Mass: 413.379
• Monoisotopic Mass: 413.08993721
• SMILES: c1(c2nc3c(o2)cccc3)c(=O)oc2c(c1)ccc(OC(=O)c1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1C(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H15NO6/c1-28-19-8-4-2-6-16(19)23(26)29-15-11-10-14-12-17(24(27)31-21(14)13-15)22-25-18-7-3-5-9-20(18)30-22/h2-13H,1H3
• InChIKey: MFBYBIVHJONRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzoxazol-2-yl)-2-oxo-2H-chromen-7-yl 2-methoxybenzoate
• IUPAC Traditional name: 3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl 2-methoxybenzoate

Database IDs

• PubChem SID: 164249536
• PubChem CID: 1426748

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.679376
• LogD (pH = 7.4): 4.679376
• Log P: 4.679376
• Molar Refractivity: 110.4091 cm^3
• Polarizability: 43.53209 Å^3
• Polar Surface Area: 87.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds