2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 188582
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: O1C(CC(=O)c2c1cccc2)c1cc(CN2CCOCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCOCC1)C1CC(=O)c2c(O1)cccc2
• InChI: InChI=1S/C21H23NO4/c1-24-19-7-6-15(12-16(19)14-22-8-10-25-11-9-22)21-13-18(23)17-4-2-3-5-20(17)26-21/h2-7,12,21H,8-11,13-14H2,1H3
• InChIKey: MCYJZAKXBGSHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-2,3-dihydro-1-benzopyran-4-one

Database IDs

• PubChem SID: 164244492
• PubChem CID: 3670446

CALCULATED PROPERTIES

• Acid pKa: 14.494332
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3994615
• LogD (pH = 7.4): 2.6565335
• Log P: 2.661029
• Molar Refractivity: 99.4275 cm^3
• Polarizability: 38.651905 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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