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

• ChemBase ID: 198066
• Molecular Formular: C26H19NO8
• Molecular Mass: 473.43096
• Monoisotopic Mass: 473.11106657
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc([N+](=O)[O-])ccc1)c(c2)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC(=O)c1cccc(c1)[N+](=O)[O-])occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H19NO8/c1-2-15-11-19-23(13-22(15)35-26(29)17-4-3-5-18(10-17)27(30)31)34-14-20(25(19)28)16-6-7-21-24(12-16)33-9-8-32-21/h3-7,10-14H,2,8-9H2,1H3
• InChIKey: LDBJYXQMVMOOMO-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 3-nitrobenzoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl 3-nitrobenzoate

Database IDs

• PubChem SID: 164253976
• PubChem CID: 1302632

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.4101105
• LogD (pH = 7.4): 5.4101105
• Log P: 5.4101105
• Molar Refractivity: 125.4674 cm^3
• Polarizability: 47.24942 Å^3
• Polar Surface Area: 116.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds