6,6,9-trimethyl-3-pentyl-1H,4H,6H-benzo[c]chromene-1,4-dione

• ChemBase ID: 127731
• Molecular Formular: C21H24O3
• Molecular Mass: 324.41346
• Monoisotopic Mass: 324.17254463
• SMILES: O=C1C(=CC(=O)C2=C1OC(c1c2cc(cc1)C)(C)C)CCCCC
• Canonical SMILES: CCCCCC1=CC(=O)C2=C(C1=O)OC(c1c2cc(C)cc1)(C)C
• InChI: InChI=1S/C21H24O3/c1-5-6-7-8-14-12-17(22)18-15-11-13(2)9-10-16(15)21(3,4)24-20(18)19(14)23/h9-12H,5-8H2,1-4H3
• InChIKey: UFDYTRQMIXJHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6,9-trimethyl-3-pentyl-1H,4H,6H-benzo[c]chromene-1,4-dione
• IUPAC Traditional name: 6,6,9-trimethyl-3-pentylbenzo[c]chromene-1,4-dione
• Synonyms: HU-345

Database IDs

• PubChem SID: 162222049
• PubChem CID: 11198119
• CHEMBL: 127671
• Chemspider ID: 9373188
• Wikipedia Title: HU-345

CALCULATED PROPERTIES

• LogD (pH = 7.4): 5.421997
• Log P: 5.421997
• Molar Refractivity: 97.6134 cm^3
• Polarizability: 36.8315 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.421997