2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 127936
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: Oc1ccc(cc1)CCN1Cc2c(ccc(OC)c2NCCCCC)C1=O
• Canonical SMILES: CCCCCNc1c(OC)ccc2c1CN(C2=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C22H28N2O3/c1-3-4-5-13-23-21-19-15-24(14-12-16-6-8-17(25)9-7-16)22(26)18(19)10-11-20(21)27-2/h6-11,23,25H,3-5,12-15H2,1-2H3
• InChIKey: FMUMUYFMLZGXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-(pentylamino)-3H-isoindol-1-one
• Synonyms: JTE 7-31

Database IDs

• CAS Number: 194358-72-0
• PubChem SID: 162222252
• PubChem CID: 19363402
• Chemspider ID: 13767708
• Wikipedia Title: JTE_7-31

CALCULATED PROPERTIES

• Acid pKa: 9.5045805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8056538
• LogD (pH = 7.4): 3.8121028
• Log P: 3.815609
• Molar Refractivity: 109.9645 cm^3
• Polarizability: 41.01291 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: R