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

• ChemBase ID: 185250
• Molecular Formular: C25H26O7
• Molecular Mass: 438.46974
• Monoisotopic Mass: 438.16785317
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C(=O)OC)C)c(c2)CCC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(C(=O)OC)C)occ(c2=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C25H26O7/c1-4-6-17-11-18-22(13-21(17)32-15(2)25(27)28-3)31-14-19(24(18)26)16-7-8-20-23(12-16)30-10-5-9-29-20/h7-8,11-15H,4-6,9-10H2,1-3H3
• InChIKey: MTUWOGYJQIUGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241160
• PubChem CID: 3471729

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.34819
• LogD (pH = 7.4): 4.34819
• Log P: 4.34819
• Molar Refractivity: 117.617 cm^3
• Polarizability: 45.695312 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds