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

• ChemBase ID: 183397
• Molecular Formular: C21H18O7
• Molecular Mass: 382.36342
• Monoisotopic Mass: 382.10525292
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)O)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: OC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C21H18O7/c1-12-20(13-3-6-16-18(9-13)26-8-2-7-25-16)21(24)15-5-4-14(10-17(15)28-12)27-11-19(22)23/h3-6,9-10H,2,7-8,11H2,1H3,(H,22,23)
• InChIKey: PZJGVPHFTYFPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164239307
• PubChem CID: 984094

CALCULATED PROPERTIES

• Acid pKa: 3.0029056
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.026882192
• LogD (pH = 7.4): -1.0412008
• Log P: 2.4330454
• Molar Refractivity: 99.9299 cm^3
• Polarizability: 38.186447 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds