methyl 4-[(7-methoxy-4-oxo-4H-chromen-3-yl)oxy]benzoate

• ChemBase ID: 181699
• Molecular Formular: C18H14O6
• Molecular Mass: 326.30016
• Monoisotopic Mass: 326.07903817
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OC)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C18H14O6/c1-21-13-7-8-14-15(9-13)23-10-16(17(14)19)24-12-5-3-11(4-6-12)18(20)22-2/h3-10H,1-2H3
• InChIKey: GTECMPMAMKAGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(7-methoxy-4-oxo-4H-chromen-3-yl)oxy]benzoate
• IUPAC Traditional name: methyl 4-[(7-methoxy-4-oxochromen-3-yl)oxy]benzoate

Database IDs

• PubChem SID: 164237609
• PubChem CID: 728705

CALCULATED PROPERTIES

• Log P: 3.0723145
• Molar Refractivity: 86.0039 cm^3
• Polarizability: 32.845776 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0723145
• LogD (pH = 7.4): 3.0723145

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds