3-hydroxy-5-(3-hydroxyphenyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-1-(2-phenylethyl)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 197110
• Molecular Formular: C28H25NO5
• Molecular Mass: 455.5018
• Monoisotopic Mass: 455.17327291
• SMILES: C1(=C(C(=O)N(C1c1cc(O)ccc1)CCc1ccccc1)O)C(=O)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)C(=O)C1=C(O)C(=O)N(C1c1cccc(c1)O)CCc1ccccc1
• InChI: InChI=1S/C28H25NO5/c1-17-14-21-15-20(10-11-23(21)34-17)26(31)24-25(19-8-5-9-22(30)16-19)29(28(33)27(24)32)13-12-18-6-3-2-4-7-18/h2-11,15-17,25,30,32H,12-14H2,1H3
• InChIKey: WFPOJSMOTTYAQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-(3-hydroxyphenyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-1-(2-phenylethyl)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 3-hydroxy-5-(3-hydroxyphenyl)-4-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)-1-(2-phenylethyl)-5H-pyrrol-2-one

Database IDs

• PubChem SID: 164253020
• PubChem CID: 5852545

CALCULATED PROPERTIES

• Acid pKa: 6.8831325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.243424
• LogD (pH = 7.4): 3.6260004
• Log P: 4.2610345
• Molar Refractivity: 129.7005 cm^3
• Polarizability: 49.308163 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds