7-hydroxy-4-(4-methoxyphenyl)-8-methyl-6-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 196405
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c12c(c(c(c(c2)CN2CCCC2)O)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc(CN1CCCC1)c(c2C)O
• InChI: InChI=1S/C22H23NO4/c1-14-21(25)16(13-23-9-3-4-10-23)11-19-18(12-20(24)27-22(14)19)15-5-7-17(26-2)8-6-15/h5-8,11-12,25H,3-4,9-10,13H2,1-2H3
• InChIKey: RVTOOQCKOPDDAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-(4-methoxyphenyl)-8-methyl-6-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-(4-methoxyphenyl)-8-methyl-6-(pyrrolidin-1-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164252315
• PubChem CID: 5581232

CALCULATED PROPERTIES

• Acid pKa: 6.9973345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84260464
• LogD (pH = 7.4): 2.121546
• Log P: 2.2176492
• Molar Refractivity: 114.6703 cm^3
• Polarizability: 40.1692 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds