ethyl 3-(4-bromophenyl)-7-[(3-methoxyphenyl)methoxy]-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 193617
• Molecular Formular: C26H21BrO6
• Molecular Mass: 509.34534
• Monoisotopic Mass: 508.05215039
• SMILES: c1(c(c(=O)c2c(o1)cc(OCc1cc(OC)ccc1)cc2)c1ccc(cc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(OCc3cccc(c3)OC)ccc2c(=O)c1c1ccc(cc1)Br
• InChI: InChI=1S/C26H21BrO6/c1-3-31-26(29)25-23(17-7-9-18(27)10-8-17)24(28)21-12-11-20(14-22(21)33-25)32-15-16-5-4-6-19(13-16)30-2/h4-14H,3,15H2,1-2H3
• InChIKey: PGENSEGZVWCSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-bromophenyl)-7-[(3-methoxyphenyl)methoxy]-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(4-bromophenyl)-7-[(3-methoxyphenyl)methoxy]-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164249527
• PubChem CID: 1609351

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.879113
• LogD (pH = 7.4): 5.879113
• Log P: 5.879113
• Molar Refractivity: 127.725 cm^3
• Polarizability: 48.934242 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds