4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]quinoline;hydrochloride

C18H14ClNO2 — CID 163332896

IUPAC4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]quinoline;hydrochloride
SMILESC(=C/c1ccnc2ccccc12)\c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C18H13NO2.ClH/c1-2-4-16-15(3-1)14(9-10-19-16)7-5-13-6-8-17-18(11-13)21-12-20-17;/h1-11H,12H2;1H/b7-5+;
InChIKeyLIZMUEWBPAXXLE-GZOLSCHFSA-N
MW311.77 g/mol
LogP4.56
Rot. Bonds2

About 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]quinoline;hydrochloride

4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]quinoline;hydrochloride (PubChem CID 163332896) has the molecular formula C18H14ClNO2 and a molecular weight of 311.77 g/mol. Its IUPAC name is 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]quinoline;hydrochloride.

Molecular Properties

Compound Name4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]quinoline;hydrochloride
PubChem CID163332896
Molecular FormulaC18H14ClNO2
Molecular Weight311.77 g/mol
Exact Mass311.07
IUPAC Name4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]quinoline;hydrochloride
SMILESC(=C/c1ccnc2ccccc12)\c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C18H13NO2.ClH/c1-2-4-16-15(3-1)14(9-10-19-16)7-5-13-6-8-17-18(11-13)21-12-20-17;/h1-11H,12H2;1H/b7-5+;
InChIKeyLIZMUEWBPAXXLE-GZOLSCHFSA-N
XLogP4.56
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]methanimine
CID 53315559
2-methoxy-N,N-dimethyl-4-[(Z)-2-quinolin-4-ylethenyl]aniline
CID 92529957
trimethyl-[4-[(E)-2-quinolin-4-ylethenyl]phenyl]azanium
CID 53315508
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
3-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-5-yl)ethenyl]quinazolin-4-one
CID 3135733
(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 51663355
4-[(Z)-prop-1-enyl]quinoline
CID 89064507
(E)-3-(1,3-benzodioxol-5-yl)-1-quinoxalin-2-ylprop-2-en-1-one
CID 59113332
2-[3-[(E)-2-quinolin-4-ylethenyl]carbazol-9-yl]ethanol
CID 90309951
[4-[(Z)-2-quinolin-4-ylethenyl]phenyl]urea
CID 54607332
2-[2-(1,3-benzodioxol-5-yl)ethenyl]chromen-4-one
CID 77393328
N,N-dimethyl-4-[(1Z,3Z)-4-quinolin-4-ylbuta-1,3-dienyl]aniline
CID 53315181

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]quinoline;hydrochloride?
The IUPAC name of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]quinoline;hydrochloride (CID 163332896) is 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]quinoline;hydrochloride.
What is the SMILES notation for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]quinoline;hydrochloride?
The canonical SMILES for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]quinoline;hydrochloride is C(=C/c1ccnc2ccccc12)\c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]quinoline;hydrochloride?
The InChIKey is LIZMUEWBPAXXLE-GZOLSCHFSA-N. The full InChI is InChI=1S/C18H13NO2.ClH/c1-2-4-16-15(3-1)14(9-10-19-16)7-5-13-6-8-17-18(11-13)21-12-20-17;/h1-11H,12H2;1H/b7-5+;.
What are the key properties of 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]quinoline;hydrochloride?
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]quinoline;hydrochloride has a molecular weight of 311.77 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]quinoline;hydrochloride is sourced from PubChem (CID 163332896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).