5-(2-hydroxy-5-methoxybenzoyl)-1-(3-methoxypropyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 232376
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: c1(cc(c(=O)n(c1)CCCOC)C#N)C(=O)c1c(ccc(c1)OC)O
• Canonical SMILES: COCCCn1cc(cc(c1=O)C#N)C(=O)c1cc(OC)ccc1O
• InChI: InChI=1S/C18H18N2O5/c1-24-7-3-6-20-11-13(8-12(10-19)18(20)23)17(22)15-9-14(25-2)4-5-16(15)21/h4-5,8-9,11,21H,3,6-7H2,1-2H3
• InChIKey: XOICVFLZYNRSSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxy-5-methoxybenzoyl)-1-(3-methoxypropyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-(2-hydroxy-5-methoxybenzoyl)-1-(3-methoxypropyl)-2-oxopyridine-3-carbonitrile
• Synonyms: 5-(2-Hydroxy-5-methoxy-benzoyl)-1-(3-methoxy-propyl)-2-oxo-1,2-dihydro-pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD03963956
• PubChem SID: 164288286
• PubChem CID: 3679587

CALCULATED PROPERTIES

• Acid pKa: 7.702983
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4407426
• LogD (pH = 7.4): 1.2694541
• Log P: 1.4434371
• Molar Refractivity: 92.1649 cm^3
• Polarizability: 34.346634 Å^3
• Polar Surface Area: 99.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.424

Product Information

• Purity: 95%