2-oxo-4-propyl-2H-chromen-7-yl 3-methoxybenzoate

• ChemBase ID: 194920
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)c1cc(OC)ccc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C20H18O5/c1-3-5-13-11-19(21)25-18-12-16(8-9-17(13)18)24-20(22)14-6-4-7-15(10-14)23-2/h4,6-12H,3,5H2,1-2H3
• InChIKey: SYCSBQWQSNCYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-propyl-2H-chromen-7-yl 3-methoxybenzoate
• IUPAC Traditional name: 2-oxo-4-propylchromen-7-yl 3-methoxybenzoate

Database IDs

• PubChem SID: 164250830
• PubChem CID: 907003

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: 35.892223 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