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

• ChemBase ID: 193681
• Molecular Formular: C28H24O7
• Molecular Mass: 472.48596
• Monoisotopic Mass: 472.15220311
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(OC)ccc1)c(c2)CCC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)c1cccc(c1)OC)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H24O7/c1-3-5-18-13-21-25(15-24(18)35-28(30)19-6-4-7-20(12-19)31-2)34-16-22(27(21)29)17-8-9-23-26(14-17)33-11-10-32-23/h4,6-9,12-16H,3,5,10-11H2,1-2H3
• InChIKey: FWTNWCBJTBPSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propyl-4H-chromen-7-yl 3-methoxybenzoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl 3-methoxybenzoate

Database IDs

• PubChem SID: 164249591
• PubChem CID: 1426576

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.757024
• LogD (pH = 7.4): 5.757024
• Log P: 5.757024
• Molar Refractivity: 129.2069 cm^3
• Polarizability: 49.69948 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds