methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate

• ChemBase ID: 249926
• Molecular Formular: C18H18N2O6
• Molecular Mass: 358.34532
• Monoisotopic Mass: 358.11648631
• SMILES: C1(=C(OC(=C([C@@H]1c1ccc(cc1)OC)C#N)N)CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)CC1=C(C(=O)OC)[C@H](C(=C(O1)N)C#N)c1ccc(cc1)OC
• InChI: InChI=1S/C18H18N2O6/c1-23-11-6-4-10(5-7-11)15-12(9-19)17(20)26-13(8-14(21)24-2)16(15)18(22)25-3/h4-7,15H,8,20H2,1-3H3/t15-/m0/s1
• InChIKey: MAIMGURWXGMRBY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
• IUPAC Traditional name: methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
• Synonyms: methyl 6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate

Database IDs

• MDL Number: MFCD01605391
• PubChem SID: 164305836
• PubChem CID: 3156392

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9531205
• LogD (pH = 7.4): 0.95329607
• Log P: 0.95329833
• Molar Refractivity: 101.7539 cm^3
• Polarizability: 35.178745 Å^3
• Polar Surface Area: 120.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%