4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 3-methoxybenzoate

• ChemBase ID: 194736
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(=O)c1cc(OC)ccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C22H22O5/c1-4-5-7-15-13-20(23)27-21-14(2)19(11-10-18(15)21)26-22(24)16-8-6-9-17(12-16)25-3/h6,8-13H,4-5,7H2,1-3H3
• InChIKey: XVSGVTSEFIJIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 3-methoxybenzoate
• IUPAC Traditional name: 4-butyl-8-methyl-2-oxochromen-7-yl 3-methoxybenzoate

Database IDs

• PubChem SID: 164250646
• PubChem CID: 1748477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4336457
• LogD (pH = 7.4): 5.4336457
• Log P: 5.4336457
• Molar Refractivity: 102.9409 cm^3
• Polarizability: 39.49738 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds