6-chloro-7-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-ethyl-2H-chromen-2-one

• ChemBase ID: 189014
• Molecular Formular: C21H25ClO3
• Molecular Mass: 360.8744
• Monoisotopic Mass: 360.14922234
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC/C=C(\CCC=C(C)C)/C)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC/C=C(\CCC=C(C)C)/C
• InChI: InChI=1S/C21H25ClO3/c1-5-16-11-21(23)25-19-13-20(18(22)12-17(16)19)24-10-9-15(4)8-6-7-14(2)3/h7,9,11-13H,5-6,8,10H2,1-4H3/b15-9-
• InChIKey: PQECBVKUBWAOII-DHDCSXOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-ethyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-7-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-4-ethylchromen-2-one

Database IDs

• PubChem SID: 164244924
• PubChem CID: 1789155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9946566
• LogD (pH = 7.4): 5.9946566
• Log P: 5.9946566
• Molar Refractivity: 104.6204 cm^3
• Polarizability: 39.867928 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds