2-phenyl-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid

• ChemBase ID: 199748
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)c1ccccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C26H25NO6/c1-13-16(4)32-23-15(3)24-20(12-19(13)23)14(2)18(26(31)33-24)10-11-21(28)27-22(25(29)30)17-8-6-5-7-9-17/h5-9,12,22H,10-11H2,1-4H3,(H,27,28)(H,29,30)
• InChIKey: HEUYPWBLJWVGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid
• IUPAC Traditional name: phenyl(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetic acid

Database IDs

• PubChem SID: 164255658
• PubChem CID: 4358744

CALCULATED PROPERTIES

• Acid pKa: 3.4146123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.190265
• LogD (pH = 7.4): 0.8646926
• Log P: 4.263874
• Molar Refractivity: 122.2897 cm^3
• Polarizability: 47.727768 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds