5-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy}-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 214508
• Molecular Formular: C27H29FN2O5
• Molecular Mass: 480.5279632
• Monoisotopic Mass: 480.20605026
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C27H29FN2O5/c1-17-14-24(32)34-26-20-8-9-27(2,3)35-21(20)15-22(25(17)26)33-16-23(31)30-12-10-29(11-13-30)19-6-4-18(28)5-7-19/h4-7,14-15H,8-13,16H2,1-3H3
• InChIKey: PLIFOASUMHSORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy}-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 5-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy}-4,8,8-trimethyl-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164270418
• PubChem CID: 4967718

CALCULATED PROPERTIES

• Acid pKa: 16.561672
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9474149
• LogD (pH = 7.4): 3.9483433
• Log P: 3.9483552
• Molar Refractivity: 130.1898 cm^3
• Polarizability: 49.258648 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds