(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate

• ChemBase ID: 211267
• Molecular Formular: C22H19NO5
• Molecular Mass: 377.38996
• Monoisotopic Mass: 377.12632271
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)N(C)C)cc2
• Canonical SMILES: O=C(N(C)C)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C22H19NO5/c1-13-15(10-14-6-4-5-7-18(14)26-13)11-20-21(24)17-9-8-16(12-19(17)28-20)27-22(25)23(2)3/h4-13H,1-3H3/b20-11-
• InChIKey: YAQZADIVHNJNMJ-JAIQZWGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl N,N-dimethylcarbamate
• IUPAC Traditional name: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl N,N-dimethylcarbamate

Database IDs

• PubChem SID: 164267177
• PubChem CID: 16403762

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1906285
• LogD (pH = 7.4): 3.1906285
• Log P: 3.1906285
• Molar Refractivity: 105.6448 cm^3
• Polarizability: 39.755352 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds