3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,6-diethyl-4-oxo-4H-chromen-7-yl propanoate

• ChemBase ID: 185149
• Molecular Formular: C25H26O6
• Molecular Mass: 422.47034
• Monoisotopic Mass: 422.17293855
• SMILES: c1(c(=O)c2c(oc1CC)cc(c(c2)CC)OC(=O)CC)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCC(=O)Oc1cc2oc(CC)c(c(=O)c2cc1CC)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C25H26O6/c1-4-15-12-17-21(14-20(15)31-23(26)6-3)30-18(5-2)24(25(17)27)16-8-9-19-22(13-16)29-11-7-10-28-19/h8-9,12-14H,4-7,10-11H2,1-3H3
• InChIKey: UJCHFBBXQMMPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,6-diethyl-4-oxo-4H-chromen-7-yl propanoate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,6-diethyl-4-oxochromen-7-yl propanoate

Database IDs

• PubChem SID: 164241059
• PubChem CID: 984044

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9010425
• LogD (pH = 7.4): 4.9010425
• Log P: 4.9010425
• Molar Refractivity: 117.3076 cm^3
• Polarizability: 44.979954 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds