1-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 208901
• Molecular Formular: C27H25NO6
• Molecular Mass: 459.4905
• Monoisotopic Mass: 459.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C
• InChI: InChI=1S/C27H25NO6/c1-15-3-5-17(6-4-15)22-14-33-23-13-24-19(11-21(22)23)16(2)20(27(32)34-24)12-25(29)28-9-7-18(8-10-28)26(30)31/h3-6,11,13-14,18H,7-10,12H2,1-2H3,(H,30,31)
• InChIKey: XEXUPWPOONAPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[5-methyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]acetyl}piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164264811
• PubChem CID: 1807820

CALCULATED PROPERTIES

• Acid pKa: 3.8304594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9631349
• LogD (pH = 7.4): 0.38779062
• Log P: 3.635922
• Molar Refractivity: 125.4701 cm^3
• Polarizability: 50.34887 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds