7-methoxy-6-propyl-3-(pyridin-2-yl)-4H-chromen-4-one

• ChemBase ID: 186007
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OC)c1ncccc1
• Canonical SMILES: CCCc1cc2c(cc1OC)occ(c2=O)c1ccccn1
• InChI: InChI=1S/C18H17NO3/c1-3-6-12-9-13-17(10-16(12)21-2)22-11-14(18(13)20)15-7-4-5-8-19-15/h4-5,7-11H,3,6H2,1-2H3
• InChIKey: VBMCRFUUXVUAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241917
• PubChem CID: 740743

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7495787
• LogD (pH = 7.4): 3.7506204
• Log P: 3.7506337
• Molar Refractivity: 83.9177 cm^3
• Polarizability: 32.335712 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds