8-chloro-2-(6-chloro-3-pyridinyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde

C25H13Cl4N3O2 — CID 157211773

IUPAC8-chloro-2-(6-chloro-3-pyridinyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde
SMILESO=Cc1cc2cccc(Cl)c2nc1-c1ccc(Cl)nc1.O=Cc1cc2cccc(Cl)c2nc1Cl
InChIInChI=1S/C15H8Cl2N2O.C10H5Cl2NO/c16-12-3-1-2-9-6-11(8-20)14(19-15(9)12)10-4-5-13(17)18-7-10;11-8-3-1-2-6-4-7(5-14)10(12)13-9(6)8/h1-8H;1-5H
InChIKeyARYVWRWXCOUCBS-UHFFFAOYSA-N
MW529.21 g/mol
LogP7.77
Rot. Bonds3

About 8-chloro-2-(6-chloro-3-pyridinyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde

8-chloro-2-(6-chloro-3-pyridinyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde (PubChem CID 157211773) has the molecular formula C25H13Cl4N3O2 and a molecular weight of 529.21 g/mol. Its IUPAC name is 8-chloro-2-(6-chloro-3-pyridinyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde.

Molecular Properties

Compound Name8-chloro-2-(6-chloro-3-pyridinyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde
PubChem CID157211773
Molecular FormulaC25H13Cl4N3O2
Molecular Weight529.21 g/mol
Exact Mass526.98
IUPAC Name8-chloro-2-(6-chloro-3-pyridinyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde
SMILESO=Cc1cc2cccc(Cl)c2nc1-c1ccc(Cl)nc1.O=Cc1cc2cccc(Cl)c2nc1Cl
InChIInChI=1S/C15H8Cl2N2O.C10H5Cl2NO/c16-12-3-1-2-9-6-11(8-20)14(19-15(9)12)10-4-5-13(17)18-7-10;11-8-3-1-2-6-4-7(5-14)10(12)13-9(6)8/h1-8H;1-5H
InChIKeyARYVWRWXCOUCBS-UHFFFAOYSA-N
XLogP7.77
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.21
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(6-chloro-3-pyridinyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde?
The IUPAC name of 8-chloro-2-(6-chloro-3-pyridinyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde (CID 157211773) is 8-chloro-2-(6-chloro-3-pyridinyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde.
What is the SMILES notation for 8-chloro-2-(6-chloro-3-pyridinyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde?
The canonical SMILES for 8-chloro-2-(6-chloro-3-pyridinyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde is O=Cc1cc2cccc(Cl)c2nc1-c1ccc(Cl)nc1.O=Cc1cc2cccc(Cl)c2nc1Cl.
What is the InChIKey of 8-chloro-2-(6-chloro-3-pyridinyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde?
The InChIKey is ARYVWRWXCOUCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2N2O.C10H5Cl2NO/c16-12-3-1-2-9-6-11(8-20)14(19-15(9)12)10-4-5-13(17)18-7-10;11-8-3-1-2-6-4-7(5-14)10(12)13-9(6)8/h1-8H;1-5H.
What are the key properties of 8-chloro-2-(6-chloro-3-pyridinyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde?
8-chloro-2-(6-chloro-3-pyridinyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde has a molecular weight of 529.21 g/mol, XLogP of 7.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(6-chloro-3-pyridinyl)quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde is sourced from PubChem (CID 157211773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).