4-oxo-6-propyl-3-(pyridin-2-yl)-4H-chromen-7-yl acetate

• ChemBase ID: 181113
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OC(=O)C)c1ncccc1
• Canonical SMILES: CCCc1cc2c(cc1OC(=O)C)occ(c2=O)c1ccccn1
• InChI: InChI=1S/C19H17NO4/c1-3-6-13-9-14-18(10-17(13)24-12(2)21)23-11-15(19(14)22)16-7-4-5-8-20-16/h4-5,7-11H,3,6H2,1-2H3
• InChIKey: MHZPOYOBXRFTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-6-propyl-3-(pyridin-2-yl)-4H-chromen-7-yl acetate
• IUPAC Traditional name: 4-oxo-6-propyl-3-(pyridin-2-yl)chromen-7-yl acetate

Database IDs

• PubChem SID: 164237023
• PubChem CID: 3769560

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.514511
• LogD (pH = 7.4): 3.5155528
• Log P: 3.5155659
• Molar Refractivity: 88.5869 cm^3
• Polarizability: 34.25015 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds