3,4-dimethyl-2-oxo-2H-chromen-7-yl propanoate

• ChemBase ID: 190064
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)CC)cc2)C)C
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C14H14O4/c1-4-13(15)17-10-5-6-11-8(2)9(3)14(16)18-12(11)7-10/h5-7H,4H2,1-3H3
• InChIKey: XJSPHEYOTZNCFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2-oxo-2H-chromen-7-yl propanoate
• IUPAC Traditional name: 3,4-dimethyl-2-oxochromen-7-yl propanoate

Database IDs

• PubChem SID: 164245974
• PubChem CID: 904998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7861016
• LogD (pH = 7.4): 2.7861016
• Log P: 2.7861016
• Molar Refractivity: 65.947 cm^3
• Polarizability: 25.658625 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds