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

• ChemBase ID: 181164
• Molecular Formular: C20H14BrNO5
• Molecular Mass: 428.23286
• Monoisotopic Mass: 427.00553455
• SMILES: c12c(OC(=C(C1c1cc(Br)ccc1)C(=O)OC)N)c1c(oc2=O)cccc1
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1cccc(c1)Br)c(=O)oc1c2cccc1
• InChI: InChI=1S/C20H14BrNO5/c1-25-19(23)16-14(10-5-4-6-11(21)9-10)15-17(27-18(16)22)12-7-2-3-8-13(12)26-20(15)24/h2-9,14H,22H2,1H3
• InChIKey: FATJWBHOXGOUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237074
• PubChem CID: 3486619

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1647878
• LogD (pH = 7.4): 3.1659482
• Log P: 3.165963
• Molar Refractivity: 111.4824 cm^3
• Polarizability: 38.94974 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds