ethyl 4-({7-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase ID: 195740
• Molecular Formular: C22H20O6
• Molecular Mass: 380.3906
• Monoisotopic Mass: 380.12598836
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=C)C)cc2)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C22H20O6/c1-4-25-22(24)15-5-7-16(8-6-15)28-20-13-27-19-11-17(26-12-14(2)3)9-10-18(19)21(20)23/h5-11,13H,2,4,12H2,1,3H3
• InChIKey: QDNPILXQTGHVHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({7-[(2-methylprop-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC Traditional name: ethyl 4-({7-[(2-methylprop-2-en-1-yl)oxy]-4-oxochromen-3-yl}oxy)benzoate

Database IDs

• PubChem SID: 164251650
• PubChem CID: 1034264

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4037333
• LogD (pH = 7.4): 4.4037333
• Log P: 4.4037333
• Molar Refractivity: 104.1972 cm^3
• Polarizability: 39.944145 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds