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

• ChemBase ID: 183698
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OC)c1ncccc1
• Canonical SMILES: CCc1cc2c(cc1OC)occ(c2=O)c1ccccn1
• InChI: InChI=1S/C17H15NO3/c1-3-11-8-12-16(9-15(11)20-2)21-10-13(17(12)19)14-6-4-5-7-18-14/h4-10H,3H2,1-2H3
• InChIKey: YLTIMYOBCHMPFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239608
• PubChem CID: 854598

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.30501
• LogD (pH = 7.4): 3.3060517
• Log P: 3.306065
• Molar Refractivity: 79.3167 cm^3
• Polarizability: 30.49419 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds