2-amino-4-(2-methoxyphenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile

• ChemBase ID: 182371
• Molecular Formular: C20H14N2O4
• Molecular Mass: 346.33616
• Monoisotopic Mass: 346.09535694
• SMILES: c12c(OC(=C(C2c2c(OC)cccc2)C#N)N)c2c(oc1=O)cccc2
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1ccccc1OC)c(=O)oc1c2cccc1
• InChI: InChI=1S/C20H14N2O4/c1-24-14-8-4-2-6-11(14)16-13(10-21)19(22)26-18-12-7-3-5-9-15(12)25-20(23)17(16)18/h2-9,16H,22H2,1H3
• InChIKey: ISBLNJXMYQHIRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-methoxyphenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(2-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

Database IDs

• PubChem SID: 164238281
• PubChem CID: 3789385

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.084831
• LogD (pH = 7.4): 2.0849261
• Log P: 2.0849273
• Molar Refractivity: 104.533 cm^3
• Polarizability: 35.875523 Å^3
• Polar Surface Area: 94.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds