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

• ChemBase ID: 189363
• Molecular Formular: C22H27ClO3
• Molecular Mass: 374.90098
• Monoisotopic Mass: 374.1648724
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OC/C=C(/CCC=C(C)C)\C)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C22H27ClO3/c1-5-7-17-12-22(24)26-20-14-21(19(23)13-18(17)20)25-11-10-16(4)9-6-8-15(2)3/h8,10,12-14H,5-7,9,11H2,1-4H3/b16-10+
• InChIKey: KHCHBXFWFJVLJZ-MHWRWJLKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245273
• PubChem CID: 1795325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.439225
• LogD (pH = 7.4): 6.439225
• Log P: 6.439225
• Molar Refractivity: 109.2214 cm^3
• Polarizability: 41.710228 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds