4-methyl-2-oxo-2H-chromen-7-yl 1-benzofuran-2-carboxylate

• ChemBase ID: 189673
• Molecular Formular: C19H12O5
• Molecular Mass: 320.29558
• Monoisotopic Mass: 320.06847348
• SMILES: c1(oc2c(c1)cccc2)C(=O)Oc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C19H12O5/c1-11-8-18(20)24-16-10-13(6-7-14(11)16)22-19(21)17-9-12-4-2-3-5-15(12)23-17/h2-10H,1H3
• InChIKey: DIRMOOMFSYOMPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl 1-benzofuran-2-carboxylate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl 1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164245583
• PubChem CID: 691432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8233142
• LogD (pH = 7.4): 3.8233142
• Log P: 3.8233142
• Molar Refractivity: 86.3521 cm^3
• Polarizability: 34.07607 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds