ethyl 3-{7-[(2-chlorophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 196972
• Molecular Formular: C23H23ClO5
• Molecular Mass: 414.87872
• Monoisotopic Mass: 414.12340152
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(Cl)cccc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccccc1Cl
• InChI: InChI=1S/C23H23ClO5/c1-4-27-21(25)12-10-18-14(2)17-9-11-20(15(3)22(17)29-23(18)26)28-13-16-7-5-6-8-19(16)24/h5-9,11H,4,10,12-13H2,1-3H3
• InChIKey: LWKAVHAEDWFWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{7-[(2-chlorophenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{7-[(2-chlorophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164252882
• PubChem CID: 1750044

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2341704
• LogD (pH = 7.4): 5.2341704
• Log P: 5.2341704
• Molar Refractivity: 111.4946 cm^3
• Polarizability: 43.268032 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds