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

• ChemBase ID: 198886
• Molecular Formular: C21H15BrO5
• Molecular Mass: 427.2448
• Monoisotopic Mass: 426.01028558
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(oc(=O)c1)cc(c(c2)CC)OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CC)c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C21H15BrO5/c1-3-11-7-15-14(9-20(23)26-19(15)10-18(11)25-2)16-8-12-6-13(22)4-5-17(12)27-21(16)24/h4-10H,3H2,1-2H3
• InChIKey: YBRJEJCXDILZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-bromo-2-oxo-2H-chromen-3-yl)-6-ethyl-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(6-bromo-2-oxochromen-3-yl)-6-ethyl-7-methoxychromen-2-one

Database IDs

• PubChem SID: 164254796
• PubChem CID: 1803063

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4778724
• LogD (pH = 7.4): 4.4778724
• Log P: 4.4778724
• Molar Refractivity: 104.4603 cm^3
• Polarizability: 39.577656 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds