2-[4-(dimethylamino)phenyl]-5,10-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione

• ChemBase ID: 220801
• Molecular Formular: C22H21NO4
• Molecular Mass: 363.40644
• Monoisotopic Mass: 363.14705816
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1ccc(N(C)C)cc1)C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c1c2OC(CC1=O)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C22H21NO4/c1-12-9-18-21(13(2)10-19(25)26-18)22-20(12)16(24)11-17(27-22)14-5-7-15(8-6-14)23(3)4/h5-10,17H,11H2,1-4H3
• InChIKey: SDYINQAIKQUXSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]-5,10-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]-5,10-dimethyl-2H,3H-pyrano[2,3-f]chromene-4,8-dione

Database IDs

• PubChem SID: 164276711
• PubChem CID: 42648671

CALCULATED PROPERTIES

• Acid pKa: 14.901153
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7512023
• LogD (pH = 7.4): 3.8257394
• Log P: 3.8267777
• Molar Refractivity: 104.5895 cm^3
• Polarizability: 39.241264 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds