(2E)-but-2-enedioic acid; N-[2-hydroxy-5-(1-hydroxy-2-{[2-(4-methoxyphenyl)ethyl]amino}ethyl)phenyl]formamide

• ChemBase ID: 165777
• Molecular Formular: C22H26N2O8
• Molecular Mass: 446.45044
• Monoisotopic Mass: 446.1689158
• SMILES: c1c(c(cc(c1)C(CNCCc1ccc(cc1)OC)O)NC=O)O.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.O=CNc1cc(ccc1O)C(CNCCc1ccc(cc1)OC)O
• InChI: InChI=1S/C18H22N2O4.C4H4O4/c1-24-15-5-2-13(3-6-15)8-9-19-11-18(23)14-4-7-17(22)16(10-14)20-12-21;5-3(6)1-2-4(7)8/h2-7,10,12,18-19,22-23H,8-9,11H2,1H3,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: HKZASAIEABQRNW-WLHGVMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enedioic acid; N-[2-hydroxy-5-(1-hydroxy-2-{[2-(4-methoxyphenyl)ethyl]amino}ethyl)phenyl]formamide
• IUPAC Traditional name: N-[2-hydroxy-5-(1-hydroxy-2-{[2-(4-methoxyphenyl)ethyl]amino}ethyl)phenyl]formamide; fumaric acid
• Synonyms: N-[2-Hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)ethyl]amino]ethyl]phenyl]formamide (2E)-2-Butenedioate Salt; 2-Hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)ethyl]amino]ethyl]formanilide (2E)-2-Butenedioate Salt; C-Demethyl Formoterol Fumarate(Mixture of Diastereomers)

Database IDs

• PubChem SID: 162259910
• PubChem CID: 71315387

CALCULATED PROPERTIES

• Acid pKa: 8.600429
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.5088196
• LogD (pH = 7.4): -0.33416003
• Log P: 0.6744762
• Molar Refractivity: 93.4527 cm^3
• Polarizability: 35.514816 Å^3
• Polar Surface Area: 90.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D231045

C-Demethyl Formoterol fumarate is an impurity of Formoterol fumarate dihydrate (F693400).