7-(heptyloxy)-3-(4-methoxyphenoxy)-4H-chromen-4-one

• ChemBase ID: 189796
• Molecular Formular: C23H26O5
• Molecular Mass: 382.44954
• Monoisotopic Mass: 382.17802393
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCCCCCCC)Oc1ccc(cc1)OC
• Canonical SMILES: CCCCCCCOc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)OC
• InChI: InChI=1S/C23H26O5/c1-3-4-5-6-7-14-26-19-12-13-20-21(15-19)27-16-22(23(20)24)28-18-10-8-17(25-2)9-11-18/h8-13,15-16H,3-7,14H2,1-2H3
• InChIKey: QYHDYFHDWSAPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(heptyloxy)-3-(4-methoxyphenoxy)-4H-chromen-4-one
• IUPAC Traditional name: 7-(heptyloxy)-3-(4-methoxyphenoxy)chromen-4-one

Database IDs

• PubChem SID: 164245706
• PubChem CID: 1563882

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.5687714
• LogD (pH = 7.4): 5.5687714
• Log P: 5.5687714
• Molar Refractivity: 108.1184 cm^3
• Polarizability: 41.95594 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds