propyl 4-[(7-methoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate

• ChemBase ID: 200471
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OC)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OC
• InChI: InChI=1S/C21H20O6/c1-4-11-25-21(23)14-5-7-15(8-6-14)27-20-13(2)26-18-12-16(24-3)9-10-17(18)19(20)22/h5-10,12H,4,11H2,1-3H3
• InChIKey: KIUCFAZTMXXADL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-[(7-methoxy-2-methyl-4-oxo-4H-chromen-3-yl)oxy]benzoate
• IUPAC Traditional name: propyl 4-[(7-methoxy-2-methyl-4-oxochromen-3-yl)oxy]benzoate

Database IDs

• PubChem SID: 164256381
• PubChem CID: 1757958

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1537175
• LogD (pH = 7.4): 4.1537175
• Log P: 4.1537175
• Molar Refractivity: 101.0956 cm^3
• Polarizability: 38.351357 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