1,4-dimethyl 2-[(phenoxycarbonyl)amino]benzene-1,4-dicarboxylate

• ChemBase ID: 254319
• Molecular Formular: C17H15NO6
• Molecular Mass: 329.3041
• Monoisotopic Mass: 329.08993721
• SMILES: c1(c(NC(=O)Oc2ccccc2)cc(C(=O)OC)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1NC(=O)Oc1ccccc1)C(=O)OC
• InChI: InChI=1S/C17H15NO6/c1-22-15(19)11-8-9-13(16(20)23-2)14(10-11)18-17(21)24-12-6-4-3-5-7-12/h3-10H,1-2H3,(H,18,21)
• InChIKey: JYLOVBIKEYPSER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-[(phenoxycarbonyl)amino]benzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-dimethyl 2-[(phenoxycarbonyl)amino]benzene-1,4-dicarboxylate
• Synonyms: dimethyl 2-[(phenoxycarbonyl)amino]terephthalate

Database IDs

• MDL Number: MFCD01870719
• PubChem SID: 164310229
• PubChem CID: 728111

CALCULATED PROPERTIES

• Acid pKa: 11.9044285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4951596
• LogD (pH = 7.4): 3.4951468
• Log P: 3.4951596
• Molar Refractivity: 86.3728 cm^3
• Polarizability: 32.533943 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.724

Product Information

• Purity: 95%