6-(6,7-dimethoxy-4-oxo-2,4-dihydro-1H-3,1-benzoxazin-2-yl)-2,3-dimethoxybenzoic acid

• ChemBase ID: 186344
• Molecular Formular: C19H19NO8
• Molecular Mass: 389.35606
• Monoisotopic Mass: 389.11106657
• SMILES: c12C(=O)OC(Nc1cc(c(c2)OC)OC)c1c(c(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc2C(=O)OC(Nc2cc1OC)c1ccc(c(c1C(=O)O)OC)OC
• InChI: InChI=1S/C19H19NO8/c1-24-12-6-5-9(15(18(21)22)16(12)27-4)17-20-11-8-14(26-3)13(25-2)7-10(11)19(23)28-17/h5-8,17,20H,1-4H3,(H,21,22)
• InChIKey: RALFJHSOWLDVNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(6,7-dimethoxy-4-oxo-2,4-dihydro-1H-3,1-benzoxazin-2-yl)-2,3-dimethoxybenzoic acid
• IUPAC Traditional name: 6-(6,7-dimethoxy-4-oxo-1,2-dihydro-3,1-benzoxazin-2-yl)-2,3-dimethoxybenzoic acid

Database IDs

• PubChem SID: 164242254
• PubChem CID: 4563008

CALCULATED PROPERTIES

• Acid pKa: 2.9856377
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.32956642
• LogD (pH = 7.4): -0.6718259
• Log P: 2.805225
• Molar Refractivity: 98.7673 cm^3
• Polarizability: 37.29074 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers (5:1)
• Classification: Derivatives & analogs of Natural Compounds