3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl 4-chlorobenzoate

• ChemBase ID: 196883
• Molecular Formular: C26H19ClO6
• Molecular Mass: 462.87846
• Monoisotopic Mass: 462.08701601
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1ccc(cc1)Cl)c(c2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)c1ccc(cc1)Cl)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H19ClO6/c1-2-15-11-19-23(13-22(15)33-26(29)16-3-6-18(27)7-4-16)32-14-20(25(19)28)17-5-8-21-24(12-17)31-10-9-30-21/h3-8,11-14H,2,9-10H2,1H3
• InChIKey: RFTDVTHOVNYUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl 4-chlorobenzoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl 4-chlorobenzoate

Database IDs

• PubChem SID: 164252793
• PubChem CID: 1535487

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.074171
• LogD (pH = 7.4): 6.074171
• Log P: 6.074171
• Molar Refractivity: 122.9475 cm^3
• Polarizability: 47.226204 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds