methyl 4-{[(1Z)-3-(2-hydroxy-6-oxocyclohex-1-en-1-yl)-3-oxoprop-1-en-1-yl]amino}benzoate

• ChemBase ID: 183312
• Molecular Formular: C17H17NO5
• Molecular Mass: 315.32058
• Monoisotopic Mass: 315.11067265
• SMILES: C1(=C(O)CCCC1=O)C(=O)/C=C\Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)N/C=C\C(=O)C1=C(O)CCCC1=O
• InChI: InChI=1S/C17H17NO5/c1-23-17(22)11-5-7-12(8-6-11)18-10-9-15(21)16-13(19)3-2-4-14(16)20/h5-10,18-19H,2-4H2,1H3/b10-9-
• InChIKey: QAUBCCCQNLJDLD-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(1Z)-3-(2-hydroxy-6-oxocyclohex-1-en-1-yl)-3-oxoprop-1-en-1-yl]amino}benzoate
• IUPAC Traditional name: methyl 4-{[(1Z)-3-(2-hydroxy-6-oxocyclohex-1-en-1-yl)-3-oxoprop-1-en-1-yl]amino}benzoate

Database IDs

• PubChem SID: 164239222
• PubChem CID: 1761177

CALCULATED PROPERTIES

• Acid pKa: 3.6026182
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2869592
• LogD (pH = 7.4): -1.1623328
• Log P: 2.1797915
• Molar Refractivity: 87.6536 cm^3
• Polarizability: 32.04771 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds