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

• ChemBase ID: 193745
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)c1occc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)c1ccco1
• InChI: InChI=1S/C18H16O5/c1-3-5-12-10-16(19)23-17-11(2)14(8-7-13(12)17)22-18(20)15-6-4-9-21-15/h4,6-10H,3,5H2,1-2H3
• InChIKey: SFQFJOYOPCHFKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249655
• PubChem CID: 906606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.206995
• LogD (pH = 7.4): 4.206995
• Log P: 4.206995
• Molar Refractivity: 84.2676 cm^3
• Polarizability: 32.035217 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds