7-[(2-bromophenyl)methoxy]-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 204830
• Molecular Formular: C25H15BrO5
• Molecular Mass: 475.2876
• Monoisotopic Mass: 474.01028558
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCc1c(Br)cccc1)cc2
• Canonical SMILES: O=c1oc2cc(OCc3ccccc3Br)ccc2c(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C25H15BrO5/c26-21-7-3-1-6-16(21)14-29-17-9-10-18-19(13-24(27)30-23(18)12-17)20-11-15-5-2-4-8-22(15)31-25(20)28/h1-13H,14H2
• InChIKey: ACYDQVSKFSOSML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-bromophenyl)methoxy]-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-[(2-bromophenyl)methoxy]-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164260740
• PubChem CID: 1770537

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2443557
• LogD (pH = 7.4): 5.2443557
• Log P: 5.2443557
• Molar Refractivity: 119.4307 cm^3
• Polarizability: 45.498928 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds