5-[2-chloro-6-[(4-chloro-3-fluorophenyl)methyl]-3-pyridinyl]quinoline

C21H13Cl2FN2 — CID 90740414

IUPAC5-[2-chloro-6-[(4-chloro-3-fluorophenyl)methyl]-3-pyridinyl]quinoline
SMILESFc1cc(Cc2ccc(-c3cccc4ncccc34)c(Cl)n2)ccc1Cl
InChIInChI=1S/C21H13Cl2FN2/c22-18-9-6-13(12-19(18)24)11-14-7-8-17(21(23)26-14)15-3-1-5-20-16(15)4-2-10-25-20/h1-10,12H,11H2
InChIKeyWEMKNJPYNXDHIT-UHFFFAOYSA-N
MW383.25 g/mol
LogP6.33
Rot. Bonds3

About 5-[2-chloro-6-[(4-chloro-3-fluorophenyl)methyl]-3-pyridinyl]quinoline

5-[2-chloro-6-[(4-chloro-3-fluorophenyl)methyl]-3-pyridinyl]quinoline (PubChem CID 90740414) has the molecular formula C21H13Cl2FN2 and a molecular weight of 383.25 g/mol. Its IUPAC name is 5-[2-chloro-6-[(4-chloro-3-fluorophenyl)methyl]-3-pyridinyl]quinoline.

Molecular Properties

Compound Name5-[2-chloro-6-[(4-chloro-3-fluorophenyl)methyl]-3-pyridinyl]quinoline
PubChem CID90740414
Molecular FormulaC21H13Cl2FN2
Molecular Weight383.25 g/mol
Exact Mass382.04
IUPAC Name5-[2-chloro-6-[(4-chloro-3-fluorophenyl)methyl]-3-pyridinyl]quinoline
SMILESFc1cc(Cc2ccc(-c3cccc4ncccc34)c(Cl)n2)ccc1Cl
InChIInChI=1S/C21H13Cl2FN2/c22-18-9-6-13(12-19(18)24)11-14-7-8-17(21(23)26-14)15-3-1-5-20-16(15)4-2-10-25-20/h1-10,12H,11H2
InChIKeyWEMKNJPYNXDHIT-UHFFFAOYSA-N
XLogP6.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.25
LogP ≤ 56.33
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 5-[2-chloro-6-[(4-chloro-3-fluorophenyl)methyl]-3-pyridinyl]quinoline?
The IUPAC name of 5-[2-chloro-6-[(4-chloro-3-fluorophenyl)methyl]-3-pyridinyl]quinoline (CID 90740414) is 5-[2-chloro-6-[(4-chloro-3-fluorophenyl)methyl]-3-pyridinyl]quinoline.
What is the SMILES notation for 5-[2-chloro-6-[(4-chloro-3-fluorophenyl)methyl]-3-pyridinyl]quinoline?
The canonical SMILES for 5-[2-chloro-6-[(4-chloro-3-fluorophenyl)methyl]-3-pyridinyl]quinoline is Fc1cc(Cc2ccc(-c3cccc4ncccc34)c(Cl)n2)ccc1Cl.
What is the InChIKey of 5-[2-chloro-6-[(4-chloro-3-fluorophenyl)methyl]-3-pyridinyl]quinoline?
The InChIKey is WEMKNJPYNXDHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN2/c22-18-9-6-13(12-19(18)24)11-14-7-8-17(21(23)26-14)15-3-1-5-20-16(15)4-2-10-25-20/h1-10,12H,11H2.
What are the key properties of 5-[2-chloro-6-[(4-chloro-3-fluorophenyl)methyl]-3-pyridinyl]quinoline?
5-[2-chloro-6-[(4-chloro-3-fluorophenyl)methyl]-3-pyridinyl]quinoline has a molecular weight of 383.25 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-6-[(4-chloro-3-fluorophenyl)methyl]-3-pyridinyl]quinoline is sourced from PubChem (CID 90740414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).