(2Z)-6-hydroxy-2-(phenylmethylidene)-7-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 223429
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: c12O/C(=C\c3ccccc3)/C(=O)c2ccc(c1CN1CCCC1)O
• Canonical SMILES: O=C1/C(=C/c2ccccc2)/Oc2c1ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C20H19NO3/c22-17-9-8-15-19(23)18(12-14-6-2-1-3-7-14)24-20(15)16(17)13-21-10-4-5-11-21/h1-3,6-9,12,22H,4-5,10-11,13H2/b18-12-
• InChIKey: IDLXJWQXVCITOL-PDGQHHTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-2-(phenylmethylidene)-7-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-2-(phenylmethylidene)-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one

Database IDs

• PubChem SID: 164279339
• PubChem CID: 7198013

CALCULATED PROPERTIES

• Acid pKa: 6.4745736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1545718
• LogD (pH = 7.4): 2.0678377
• Log P: 2.0301678
• Molar Refractivity: 95.1109 cm^3
• Polarizability: 35.877724 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds