3-(4-methylphenoxy)-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 182927
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C)cc2)Oc1ccc(cc1)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)C
• InChI: InChI=1S/C18H14O5/c1-11-3-5-13(6-4-11)23-17-10-21-16-9-14(22-12(2)19)7-8-15(16)18(17)20/h3-10H,1-2H3
• InChIKey: WIZXGOPTWBZLCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenoxy)-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(4-methylphenoxy)-4-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164238837
• PubChem CID: 928146

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.347191
• LogD (pH = 7.4): 3.347191
• Log P: 3.347191
• Molar Refractivity: 83.689 cm^3
• Polarizability: 32.07678 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds