(2E)-1-{7-methylidene-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase ID: 214816
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: N1(C(=C)c2c(cc3c(c2)OCCCO3)CC1)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)/C=C/C(=O)N1CCc2c(C1=C)cc1c(c2)OCCCO1
• InChI: InChI=1S/C25H27NO6/c1-16-19-15-21-20(31-10-5-11-32-21)14-18(19)8-9-26(16)24(27)7-6-17-12-22(28-2)25(30-4)23(13-17)29-3/h6-7,12-15H,1,5,8-11H2,2-4H3/b7-6+
• InChIKey: UUXJULZVCDJTQY-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{7-methylidene-2H,3H,4H,7H,8H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{7-methylidene-2H,3H,4H,9H,10H-[1,4]dioxepino[2,3-g]isoquinolin-8-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Database IDs

• PubChem SID: 164270726
• PubChem CID: 16405489

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8611417
• LogD (pH = 7.4): 2.8611417
• Log P: 2.8611417
• Molar Refractivity: 122.5728 cm^3
• Polarizability: 46.66108 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds