methyl 2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carboxylate

• ChemBase ID: 194873
• Molecular Formular: C22H19NO7
• Molecular Mass: 409.38876
• Monoisotopic Mass: 409.11615195
• SMILES: c12c(OC(=C(C1c1cc(c(cc1)OC)OC)C(=O)OC)N)c1c(oc2=O)cccc1
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccc(c(c1)OC)OC)c(=O)oc1c2cccc1
• InChI: InChI=1S/C22H19NO7/c1-26-14-9-8-11(10-15(14)27-2)16-17-19(30-20(23)18(16)21(24)28-3)12-6-4-5-7-13(12)29-22(17)25/h4-10,16H,23H2,1-3H3
• InChIKey: HZONZMDCVPYTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250783
• PubChem CID: 3735945

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0806928
• LogD (pH = 7.4): 2.0818532
• Log P: 2.081868
• Molar Refractivity: 116.786 cm^3
• Polarizability: 41.20053 Å^3
• Polar Surface Area: 106.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds