2-oxo-4-propyl-2H-chromen-7-yl 4-methoxybenzoate

• ChemBase ID: 194444
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)c1ccc(cc1)OC)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C20H18O5/c1-3-4-14-11-19(21)25-18-12-16(9-10-17(14)18)24-20(22)13-5-7-15(23-2)8-6-13/h5-12H,3-4H2,1-2H3
• InChIKey: YXEDNMVEVHHJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-propyl-2H-chromen-7-yl 4-methoxybenzoate
• IUPAC Traditional name: 2-oxo-4-propylchromen-7-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164250354
• PubChem CID: 906820

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4756556
• LogD (pH = 7.4): 4.4756556
• Log P: 4.4756556
• Molar Refractivity: 93.2987 cm^3
• Polarizability: 35.891697 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds