methyl 2-{2-[(4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoate

• ChemBase ID: 183546
• Molecular Formular: C27H23NO7
• Molecular Mass: 473.47402
• Monoisotopic Mass: 473.14745208
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)NC(C(=O)OC)Cc1ccccc1)cc2)Oc1ccccc1
• Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)COc1ccc2c(c1)occ(c2=O)Oc1ccccc1
• InChI: InChI=1S/C27H23NO7/c1-32-27(31)22(14-18-8-4-2-5-9-18)28-25(29)17-33-20-12-13-21-23(15-20)34-16-24(26(21)30)35-19-10-6-3-7-11-19/h2-13,15-16,22H,14,17H2,1H3,(H,28,29)
• InChIKey: YGDPYFRQUMTOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoate
• IUPAC Traditional name: methyl 2-{2-[(4-oxo-3-phenoxychromen-7-yl)oxy]acetamido}-3-phenylpropanoate

Database IDs

• PubChem SID: 164239456
• PubChem CID: 3712151

CALCULATED PROPERTIES

• Acid pKa: 11.4773855
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8125217
• LogD (pH = 7.4): 3.81249
• Log P: 3.8125222
• Molar Refractivity: 126.7487 cm^3
• Polarizability: 49.187073 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds