3-methylbutyl 6-bromo-2-oxo-4-phenyl-3,4-dihydro-2H-1-benzopyran-3-carboxylate

• ChemBase ID: 191694
• Molecular Formular: C21H21BrO4
• Molecular Mass: 417.29304
• Monoisotopic Mass: 416.06232115
• SMILES: C1(=O)C(C(c2c(O1)ccc(c2)Br)c1ccccc1)C(=O)OCCC(C)C
• Canonical SMILES: CC(CCOC(=O)C1C(=O)Oc2c(C1c1ccccc1)cc(cc2)Br)C
• InChI: InChI=1S/C21H21BrO4/c1-13(2)10-11-25-20(23)19-18(14-6-4-3-5-7-14)16-12-15(22)8-9-17(16)26-21(19)24/h3-9,12-13,18-19H,10-11H2,1-2H3
• InChIKey: SIEQNYRGGIAZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 6-bromo-2-oxo-4-phenyl-3,4-dihydro-2H-1-benzopyran-3-carboxylate
• IUPAC Traditional name: 3-methylbutyl 6-bromo-2-oxo-4-phenyl-3,4-dihydro-1-benzopyran-3-carboxylate

Database IDs

• PubChem SID: 164247604
• PubChem CID: 4416877

CALCULATED PROPERTIES

• Acid pKa: 15.788013
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5672364
• LogD (pH = 7.4): 5.5672364
• Log P: 5.5672364
• Molar Refractivity: 102.2047 cm^3
• Polarizability: 40.01976 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds