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

• ChemBase ID: 220001
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: c12c(c(cc(=O)o2)C)cc(c(c1C)O)C(=O)/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C(=O)c1cc2c(C)cc(=O)oc2c(c1O)C)C
• InChI: InChI=1S/C16H17NO4/c1-9-7-14(19)21-16-10(2)15(20)12(8-11(9)16)13(18)5-6-17(3)4/h5-8,20H,1-4H3/b6-5+
• InChIKey: XXHVBQIVCGFZCT-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275911
• PubChem CID: 17571865

CALCULATED PROPERTIES

• Acid pKa: 6.969802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1567616
• LogD (pH = 7.4): 2.218932
• Log P: 2.4566667
• Molar Refractivity: 81.6077 cm^3
• Polarizability: 30.076656 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