8-(ethoxymethyl)-7-hydroxy-3-phenoxy-4H-chromen-4-one

• ChemBase ID: 183828
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: c12c(c(=O)c(co2)Oc2ccccc2)ccc(c1COCC)O
• Canonical SMILES: CCOCc1c(O)ccc2c1occ(c2=O)Oc1ccccc1
• InChI: InChI=1S/C18H16O5/c1-2-21-10-14-15(19)9-8-13-17(20)16(11-22-18(13)14)23-12-6-4-3-5-7-12/h3-9,11,19H,2,10H2,1H3
• InChIKey: IPGRDEYZQGTHBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(ethoxymethyl)-7-hydroxy-3-phenoxy-4H-chromen-4-one
• IUPAC Traditional name: 8-(ethoxymethyl)-7-hydroxy-3-phenoxychromen-4-one

Database IDs

• PubChem SID: 164239738
• PubChem CID: 5575396

CALCULATED PROPERTIES

• Acid pKa: 5.9403977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0223057
• LogD (pH = 7.4): 1.7668982
• Log P: 3.155528
• Molar Refractivity: 85.812 cm^3
• Polarizability: 32.69784 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds