4-butyl-8-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 191273
• Molecular Formular: C19H18O5
• Molecular Mass: 326.34322
• Monoisotopic Mass: 326.11542368
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(=O)c1occc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(=O)c1ccco1
• InChI: InChI=1S/C19H18O5/c1-3-4-6-13-11-17(20)24-18-12(2)15(9-8-14(13)18)23-19(21)16-7-5-10-22-16/h5,7-11H,3-4,6H2,1-2H3
• InChIKey: HKOMFPDONASGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-8-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 4-butyl-8-methyl-2-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164247183
• PubChem CID: 1769604

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6515636
• LogD (pH = 7.4): 4.6515636
• Log P: 4.6515636
• Molar Refractivity: 88.8686 cm^3
• Polarizability: 33.870934 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds