2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-2-phenylacetic acid

• ChemBase ID: 202165
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C23H23NO6/c1-13-16-9-11-18(29-3)14(2)21(16)30-23(28)17(13)10-12-19(25)24-20(22(26)27)15-7-5-4-6-8-15/h4-9,11,20H,10,12H2,1-3H3,(H,24,25)(H,26,27)
• InChIKey: TYQMSWXJIFLLJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-2-phenylacetic acid
• IUPAC Traditional name: [3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164258075
• PubChem CID: 4357284

CALCULATED PROPERTIES

• Acid pKa: 3.4786513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2218957
• LogD (pH = 7.4): -0.14756012
• Log P: 3.2340965
• Molar Refractivity: 109.7209 cm^3
• Polarizability: 42.367764 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds