6-[(2E)-3-(dimethylamino)prop-2-enoyl]-7-hydroxy-3,4,8-trimethyl-2H-chromen-2-one

• ChemBase ID: 219802
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: c12c(c(c(c(=O)o1)C)C)cc(c(c2C)O)C(=O)/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C(=O)c1cc2c(c(c1O)C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C17H19NO4/c1-9-10(2)17(21)22-16-11(3)15(20)13(8-12(9)16)14(19)6-7-18(4)5/h6-8,20H,1-5H3/b7-6+
• InChIKey: ZWFCTGPTYBCYPB-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2E)-3-(dimethylamino)prop-2-enoyl]-7-hydroxy-3,4,8-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 6-[(2E)-3-(dimethylamino)prop-2-enoyl]-7-hydroxy-3,4,8-trimethylchromen-2-one

Database IDs

• PubChem SID: 164275712
• PubChem CID: 17571689

CALCULATED PROPERTIES

• Acid pKa: 6.9530463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5519638
• LogD (pH = 7.4): 2.6002212
• Log P: 2.8502662
• Molar Refractivity: 85.9648 cm^3
• Polarizability: 31.913765 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds