propan-2-yl 2-{[3-(2-chlorophenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate

• ChemBase ID: 193633
• Molecular Formular: C21H19ClO6
• Molecular Mass: 402.82496
• Monoisotopic Mass: 402.08701601
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C(=O)OC(C)C)C)cc2)Oc1c(Cl)cccc1
• Canonical SMILES: CC(OC(=O)C(Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1Cl)C)C
• InChI: InChI=1S/C21H19ClO6/c1-12(2)26-21(24)13(3)27-14-8-9-15-18(10-14)25-11-19(20(15)23)28-17-7-5-4-6-16(17)22/h4-13H,1-3H3
• InChIKey: OTZPGOPXAWXEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-{[3-(2-chlorophenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate
• IUPAC Traditional name: isopropyl 2-{[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy}propanoate

Database IDs

• PubChem SID: 164249543
• PubChem CID: 2790896

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6389065
• LogD (pH = 7.4): 4.6389065
• Log P: 4.6389065
• Molar Refractivity: 103.2984 cm^3
• Polarizability: 40.303818 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds