2-[4-(acetyloxy)-3-methoxybenzamido]-4,5-dimethoxybenzoic acid

• ChemBase ID: 192989
• Molecular Formular: C19H19NO8
• Molecular Mass: 389.35606
• Monoisotopic Mass: 389.11106657
• SMILES: c1(c(NC(=O)c2cc(c(OC(=O)C)cc2)OC)cc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC(=O)C)C(=O)Nc1cc(OC)c(cc1C(=O)O)OC
• InChI: InChI=1S/C19H19NO8/c1-10(21)28-14-6-5-11(7-15(14)25-2)18(22)20-13-9-17(27-4)16(26-3)8-12(13)19(23)24/h5-9H,1-4H3,(H,20,22)(H,23,24)
• InChIKey: CGAUABWAHYFSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(acetyloxy)-3-methoxybenzamido]-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-[4-(acetyloxy)-3-methoxybenzamido]-4,5-dimethoxybenzoic acid

Database IDs

• PubChem SID: 164248899
• PubChem CID: 1026016

CALCULATED PROPERTIES

• Acid pKa: 3.614944
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.6260214
• LogD (pH = 7.4): -0.8308359
• Log P: 2.5069606
• Molar Refractivity: 99.3697 cm^3
• Polarizability: 37.38334 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds