ethyl 3-{7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 196915
• Molecular Formular: C25H28O5
• Molecular Mass: 408.48682
• Monoisotopic Mass: 408.193674
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(cc(c1)C)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1cc(C)cc(c1)C
• InChI: InChI=1S/C25H28O5/c1-6-28-23(26)10-8-21-17(4)20-7-9-22(18(5)24(20)30-25(21)27)29-14-19-12-15(2)11-16(3)13-19/h7,9,11-13H,6,8,10,14H2,1-5H3
• InChIKey: SZCYWJDWBGMBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{7-[(3,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164252825
• PubChem CID: 1749909

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.656968
• LogD (pH = 7.4): 5.656968
• Log P: 5.656968
• Molar Refractivity: 116.7722 cm^3
• Polarizability: 44.912056 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