2-[6-(2,3,5-trichlorophenyl)hexyl]quinoline

C21H20Cl3N — CID 158920701

IUPAC2-[6-(2,3,5-trichlorophenyl)hexyl]quinoline
SMILESClc1cc(Cl)c(Cl)c(CCCCCCc2ccc3ccccc3n2)c1
InChIInChI=1S/C21H20Cl3N/c22-17-13-16(21(24)19(23)14-17)8-3-1-2-4-9-18-12-11-15-7-5-6-10-20(15)25-18/h5-7,10-14H,1-4,8-9H2
InChIKeyIRKWATXUPDRETR-UHFFFAOYSA-N
MW392.76 g/mol
LogP7.54
Rot. Bonds7

About 2-[6-(2,3,5-trichlorophenyl)hexyl]quinoline

2-[6-(2,3,5-trichlorophenyl)hexyl]quinoline (PubChem CID 158920701) has the molecular formula C21H20Cl3N and a molecular weight of 392.76 g/mol. Its IUPAC name is 2-[6-(2,3,5-trichlorophenyl)hexyl]quinoline.

Molecular Properties

Compound Name2-[6-(2,3,5-trichlorophenyl)hexyl]quinoline
PubChem CID158920701
Molecular FormulaC21H20Cl3N
Molecular Weight392.76 g/mol
Exact Mass391.07
IUPAC Name2-[6-(2,3,5-trichlorophenyl)hexyl]quinoline
SMILESClc1cc(Cl)c(Cl)c(CCCCCCc2ccc3ccccc3n2)c1
InChIInChI=1S/C21H20Cl3N/c22-17-13-16(21(24)19(23)14-17)8-3-1-2-4-9-18-12-11-15-7-5-6-10-20(15)25-18/h5-7,10-14H,1-4,8-9H2
InChIKeyIRKWATXUPDRETR-UHFFFAOYSA-N
XLogP7.54
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.76
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(10-quinolin-2-yldecyl)quinoline;hydrate
CID 144702573
9-quinolin-2-ylnonan-1-ol
CID 19898716
13-quinolin-2-yltridecanal
CID 87258856
[5-chloro-2-(quinolin-2-ylmethyl)phenyl]methanamine
CID 66159539
3-quinolin-2-ylpropan-1-ol;dihydrochloride
CID 175501927
15-quinolin-2-ylpentadec-1-yn-3-ol
CID 44612487
2-quinolin-2-yl-1-[2-(2,4,6-trichlorophenyl)-3H-benzimidazol-5-yl]ethanone
CID 58156130
2-[2-bromo-2-(2,4-dichlorophenyl)ethyl]quinoline
CID 66459431
3-chloro-4-(quinolin-2-ylmethyl)aniline
CID 107615850
2-(2-quinolin-2-ylethyl)phenol;hydrochloride
CID 90025480
2-[2-(1H-indol-2-yl)ethyl]quinoline
CID 175422278
N-[(2-chlorophenyl)methyl]-1-quinolin-2-ylmethanamine
CID 28774820

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3,5-trichlorophenyl)hexyl]quinoline?
The IUPAC name of 2-[6-(2,3,5-trichlorophenyl)hexyl]quinoline (CID 158920701) is 2-[6-(2,3,5-trichlorophenyl)hexyl]quinoline.
What is the SMILES notation for 2-[6-(2,3,5-trichlorophenyl)hexyl]quinoline?
The canonical SMILES for 2-[6-(2,3,5-trichlorophenyl)hexyl]quinoline is Clc1cc(Cl)c(Cl)c(CCCCCCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[6-(2,3,5-trichlorophenyl)hexyl]quinoline?
The InChIKey is IRKWATXUPDRETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N/c22-17-13-16(21(24)19(23)14-17)8-3-1-2-4-9-18-12-11-15-7-5-6-10-20(15)25-18/h5-7,10-14H,1-4,8-9H2.
What are the key properties of 2-[6-(2,3,5-trichlorophenyl)hexyl]quinoline?
2-[6-(2,3,5-trichlorophenyl)hexyl]quinoline has a molecular weight of 392.76 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3,5-trichlorophenyl)hexyl]quinoline is sourced from PubChem (CID 158920701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).