7-(3-methylbutoxy)-4-phenyl-2H-chromen-2-one

• ChemBase ID: 190054
• Molecular Formular: C20H20O3
• Molecular Mass: 308.371
• Monoisotopic Mass: 308.1412445
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OCCC(C)C)c1ccccc1
• Canonical SMILES: CC(CCOc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C20H20O3/c1-14(2)10-11-22-16-8-9-17-18(15-6-4-3-5-7-15)13-20(21)23-19(17)12-16/h3-9,12-14H,10-11H2,1-2H3
• InChIKey: KMBAGVYDPXHSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-methylbutoxy)-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(3-methylbutoxy)-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164245964
• PubChem CID: 904993

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.669805
• LogD (pH = 7.4): 4.669805
• Log P: 4.669805
• Molar Refractivity: 99.9867 cm^3
• Polarizability: 35.175575 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds