ethyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 195713
• Molecular Formular: C25H26O7
• Molecular Mass: 438.46974
• Monoisotopic Mass: 438.16785317
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OCC(=O)OCC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OCC(=O)OCC)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C25H26O7/c1-3-6-17-11-18-22(13-21(17)32-15-24(26)28-4-2)31-14-19(25(18)27)16-7-8-20-23(12-16)30-10-5-9-29-20/h7-8,11-14H,3-6,9-10,15H2,1-2H3
• InChIKey: FAPRJCSWFQBUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164251623
• PubChem CID: 1307254

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.1362333
• LogD (pH = 7.4): 4.1362333
• Log P: 4.1362333
• Molar Refractivity: 117.8717 cm^3
• Polarizability: 45.695457 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds