2-[2-(3-bromo-4,5-diethoxyphenyl)ethenyl]quinoline

C21H20BrNO2 — CID 2961249

IUPAC2-[2-(3-bromo-4,5-diethoxyphenyl)ethenyl]quinoline
SMILESCCOc1cc(C=Cc2ccc3ccccc3n2)cc(Br)c1OCC
InChIInChI=1S/C21H20BrNO2/c1-3-24-20-14-15(13-18(22)21(20)25-4-2)9-11-17-12-10-16-7-5-6-8-19(16)23-17/h5-14H,3-4H2,1-2H3
InChIKeyJGMRYKJBSHOUPP-UHFFFAOYSA-N
MW398.30 g/mol
LogP5.97
Rot. Bonds6

About 2-[2-(3-bromo-4,5-diethoxyphenyl)ethenyl]quinoline

2-[2-(3-bromo-4,5-diethoxyphenyl)ethenyl]quinoline (PubChem CID 2961249) has the molecular formula C21H20BrNO2 and a molecular weight of 398.30 g/mol. Its IUPAC name is 2-[2-(3-bromo-4,5-diethoxyphenyl)ethenyl]quinoline.

Molecular Properties

Compound Name2-[2-(3-bromo-4,5-diethoxyphenyl)ethenyl]quinoline
PubChem CID2961249
Molecular FormulaC21H20BrNO2
Molecular Weight398.30 g/mol
Exact Mass397.07
IUPAC Name2-[2-(3-bromo-4,5-diethoxyphenyl)ethenyl]quinoline
SMILESCCOc1cc(C=Cc2ccc3ccccc3n2)cc(Br)c1OCC
InChIInChI=1S/C21H20BrNO2/c1-3-24-20-14-15(13-18(22)21(20)25-4-2)9-11-17-12-10-16-7-5-6-8-19(16)23-17/h5-14H,3-4H2,1-2H3
InChIKeyJGMRYKJBSHOUPP-UHFFFAOYSA-N
XLogP5.97
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.30
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(E)-2-(2-ethoxynaphthalen-1-yl)ethenyl]quinoline
CID 7945989
2-[(E)-2-(3-bromo-4-fluorophenyl)ethenyl]quinoline
CID 7945992
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-bromo-6-ethoxyphenoxy]acetamide
CID 17437785
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510809
2-[(E)-2-(3-bromophenyl)ethenyl]quinoline
CID 5378705
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514861
3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700306
2-[(E)-2-[4-methoxy-3-(2-methylpropoxy)phenyl]ethenyl]quinoline
CID 7945993
3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126406683
(4E)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 993841
2-[2-(2-bromo-5-ethoxy-4-hydroxyphenyl)ethenyl]quinolin-8-ol
CID 2966233
2-methoxy-5-[(E)-2-quinolin-2-ylethenyl]phenol
CID 5474190

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4,5-diethoxyphenyl)ethenyl]quinoline?
The IUPAC name of 2-[2-(3-bromo-4,5-diethoxyphenyl)ethenyl]quinoline (CID 2961249) is 2-[2-(3-bromo-4,5-diethoxyphenyl)ethenyl]quinoline.
What is the SMILES notation for 2-[2-(3-bromo-4,5-diethoxyphenyl)ethenyl]quinoline?
The canonical SMILES for 2-[2-(3-bromo-4,5-diethoxyphenyl)ethenyl]quinoline is CCOc1cc(C=Cc2ccc3ccccc3n2)cc(Br)c1OCC.
What is the InChIKey of 2-[2-(3-bromo-4,5-diethoxyphenyl)ethenyl]quinoline?
The InChIKey is JGMRYKJBSHOUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO2/c1-3-24-20-14-15(13-18(22)21(20)25-4-2)9-11-17-12-10-16-7-5-6-8-19(16)23-17/h5-14H,3-4H2,1-2H3.
What are the key properties of 2-[2-(3-bromo-4,5-diethoxyphenyl)ethenyl]quinoline?
2-[2-(3-bromo-4,5-diethoxyphenyl)ethenyl]quinoline has a molecular weight of 398.30 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4,5-diethoxyphenyl)ethenyl]quinoline is sourced from PubChem (CID 2961249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).