3-[2-(5-bromo-3-pyridinyl)prop-1-enyl]-2-chloro-6-(2-methylphenyl)quinoline

C24H18BrClN2 — CID 86675789

IUPAC3-[2-(5-bromo-3-pyridinyl)prop-1-enyl]-2-chloro-6-(2-methylphenyl)quinoline
SMILESCC(=Cc1cc2cc(-c3ccccc3C)ccc2nc1Cl)c1cncc(Br)c1
InChIInChI=1S/C24H18BrClN2/c1-15-5-3-4-6-22(15)17-7-8-23-18(10-17)11-19(24(26)28-23)9-16(2)20-12-21(25)14-27-13-20/h3-14H,1-2H3
InChIKeyQKSYQCGRHMRRJG-UHFFFAOYSA-N
MW449.78 g/mol
LogP7.58
Rot. Bonds3

About 3-[2-(5-bromo-3-pyridinyl)prop-1-enyl]-2-chloro-6-(2-methylphenyl)quinoline

3-[2-(5-bromo-3-pyridinyl)prop-1-enyl]-2-chloro-6-(2-methylphenyl)quinoline (PubChem CID 86675789) has the molecular formula C24H18BrClN2 and a molecular weight of 449.78 g/mol. Its IUPAC name is 3-[2-(5-bromo-3-pyridinyl)prop-1-enyl]-2-chloro-6-(2-methylphenyl)quinoline.

Molecular Properties

Compound Name3-[2-(5-bromo-3-pyridinyl)prop-1-enyl]-2-chloro-6-(2-methylphenyl)quinoline
PubChem CID86675789
Molecular FormulaC24H18BrClN2
Molecular Weight449.78 g/mol
Exact Mass448.03
IUPAC Name3-[2-(5-bromo-3-pyridinyl)prop-1-enyl]-2-chloro-6-(2-methylphenyl)quinoline
SMILESCC(=Cc1cc2cc(-c3ccccc3C)ccc2nc1Cl)c1cncc(Br)c1
InChIInChI=1S/C24H18BrClN2/c1-15-5-3-4-6-22(15)17-7-8-23-18(10-17)11-19(24(26)28-23)9-16(2)20-12-21(25)14-27-13-20/h3-14H,1-2H3
InChIKeyQKSYQCGRHMRRJG-UHFFFAOYSA-N
XLogP7.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.78
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-3-pyridinyl)prop-1-enyl]-2-chloro-6-(2-methylphenyl)quinoline?
The IUPAC name of 3-[2-(5-bromo-3-pyridinyl)prop-1-enyl]-2-chloro-6-(2-methylphenyl)quinoline (CID 86675789) is 3-[2-(5-bromo-3-pyridinyl)prop-1-enyl]-2-chloro-6-(2-methylphenyl)quinoline.
What is the SMILES notation for 3-[2-(5-bromo-3-pyridinyl)prop-1-enyl]-2-chloro-6-(2-methylphenyl)quinoline?
The canonical SMILES for 3-[2-(5-bromo-3-pyridinyl)prop-1-enyl]-2-chloro-6-(2-methylphenyl)quinoline is CC(=Cc1cc2cc(-c3ccccc3C)ccc2nc1Cl)c1cncc(Br)c1.
What is the InChIKey of 3-[2-(5-bromo-3-pyridinyl)prop-1-enyl]-2-chloro-6-(2-methylphenyl)quinoline?
The InChIKey is QKSYQCGRHMRRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClN2/c1-15-5-3-4-6-22(15)17-7-8-23-18(10-17)11-19(24(26)28-23)9-16(2)20-12-21(25)14-27-13-20/h3-14H,1-2H3.
What are the key properties of 3-[2-(5-bromo-3-pyridinyl)prop-1-enyl]-2-chloro-6-(2-methylphenyl)quinoline?
3-[2-(5-bromo-3-pyridinyl)prop-1-enyl]-2-chloro-6-(2-methylphenyl)quinoline has a molecular weight of 449.78 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-3-pyridinyl)prop-1-enyl]-2-chloro-6-(2-methylphenyl)quinoline is sourced from PubChem (CID 86675789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).