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

• ChemBase ID: 194849
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)c1cc(OC)ccc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C19H16O5/c1-3-12-10-18(20)24-17-11-15(7-8-16(12)17)23-19(21)13-5-4-6-14(9-13)22-2/h4-11H,3H2,1-2H3
• InChIKey: VQQABGWDVPHSNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250759
• PubChem CID: 906967

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.031087
• LogD (pH = 7.4): 4.031087
• Log P: 4.031087
• Molar Refractivity: 88.6977 cm^3
• Polarizability: 34.053482 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds