methyl 2-[(6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate

• ChemBase ID: 182225
• Molecular Formular: C18H13ClO5
• Molecular Mass: 344.74582
• Monoisotopic Mass: 344.0451512
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)Cl)OCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)COc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1
• InChI: InChI=1S/C18H13ClO5/c1-22-18(21)10-23-16-9-15-13(7-14(16)19)12(8-17(20)24-15)11-5-3-2-4-6-11/h2-9H,10H2,1H3
• InChIKey: LLJWJMLMKXMMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate
• IUPAC Traditional name: methyl 2-[(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164238135
• PubChem CID: 679730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.286809
• LogD (pH = 7.4): 3.286809
• Log P: 3.286809
• Molar Refractivity: 97.223 cm^3
• Polarizability: 34.17465 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