N-(4-{[2-methoxy-5-(4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]methoxy}phenyl)acetamide

• ChemBase ID: 189100
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: O1C(CC(=O)c2c1cccc2)c1cc(c(cc1)OC)COc1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)NC(=O)C)C1CC(=O)c2c(O1)cccc2
• InChI: InChI=1S/C25H23NO5/c1-16(27)26-19-8-10-20(11-9-19)30-15-18-13-17(7-12-23(18)29-2)25-14-22(28)21-5-3-4-6-24(21)31-25/h3-13,25H,14-15H2,1-2H3,(H,26,27)
• InChIKey: YFLTXNDZGXSPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[2-methoxy-5-(4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]methoxy}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[2-methoxy-5-(4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenyl]methoxy}phenyl)acetamide

Database IDs

• PubChem SID: 164245010
• PubChem CID: 3302894

CALCULATED PROPERTIES

• Acid pKa: 14.359366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.742645
• LogD (pH = 7.4): 3.742645
• Log P: 3.742645
• Molar Refractivity: 117.7491 cm^3
• Polarizability: 44.944622 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Enol 100%
• Classification: Derivatives & analogs of Natural Compounds