2-[(7Z)-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-7-ylidene]-1-(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 215646
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: C\1(=C\C(=O)c2ccc(cc2)OC)/c2cc3c(cc2CCN1)OCCCO3
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/1\NCCc2c1cc1OCCCOc1c2
• InChI: InChI=1S/C21H21NO4/c1-24-16-5-3-14(4-6-16)19(23)13-18-17-12-21-20(25-9-2-10-26-21)11-15(17)7-8-22-18/h3-6,11-13,22H,2,7-10H2,1H3/b18-13-
• InChIKey: HYLCGZJXNLQVEO-AQTBWJFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7Z)-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-7-ylidene]-1-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-[(7Z)-2H,3H,4H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-7-ylidene]-1-(4-methoxyphenyl)ethanone

Database IDs

• PubChem SID: 164271556
• PubChem CID: 16406214

CALCULATED PROPERTIES

• Acid pKa: 17.56758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.369534
• LogD (pH = 7.4): 2.3872566
• Log P: 2.3874874
• Molar Refractivity: 100.797 cm^3
• Polarizability: 38.003372 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds