4-(butoxycarbonyl)phenyl 2-oxo-2H-chromene-3-carboxylate

• ChemBase ID: 189500
• Molecular Formular: C21H18O6
• Molecular Mass: 366.36402
• Monoisotopic Mass: 366.1103383
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)Oc1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)OC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H18O6/c1-2-3-12-25-19(22)14-8-10-16(11-9-14)26-20(23)17-13-15-6-4-5-7-18(15)27-21(17)24/h4-11,13H,2-3,12H2,1H3
• InChIKey: YYOVBEFGZZLKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butoxycarbonyl)phenyl 2-oxo-2H-chromene-3-carboxylate
• IUPAC Traditional name: 4-(butoxycarbonyl)phenyl 2-oxochromene-3-carboxylate

Database IDs

• PubChem SID: 164245410
• PubChem CID: 1565579

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7351646
• LogD (pH = 7.4): 4.7351646
• Log P: 4.7351646
• Molar Refractivity: 98.0685 cm^3
• Polarizability: 37.839252 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds