4-chlorobenzaldehyde;7-[(4-chlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol

C42H30Cl2F4N6O3 — CID 162182115

About 4-chlorobenzaldehyde;7-[(4-chlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol

4-chlorobenzaldehyde;7-[(4-chlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol (PubChem CID 162182115) has the molecular formula C42H30Cl2F4N6O3 and a molecular weight of 813.64 g/mol. Its IUPAC name is 4-chlorobenzaldehyde;7-[(4-chlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol.

Molecular Properties

• Compound Name: 4-chlorobenzaldehyde;7-[(4-chlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol
• PubChem CID: 162182115
• Molecular Formula: C42H30Cl2F4N6O3
• Molecular Weight: 813.64 g/mol
• Exact Mass: 812.17
• IUPAC Name: 4-chlorobenzaldehyde;7-[(4-chlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol
• SMILES: Nc1ncc(F)cc1F.O=Cc1ccc(Cl)cc1.Oc1c(C(Nc2ncc(F)cc2F)c2ccc(Cl)cc2)ccc2cccnc12.Oc1cccc2cccnc12
• InChI: InChI=1S/C21H14ClF2N3O.C9H7NO.C7H5ClO.C5H4F2N2/c22-14-6-3-13(4-7-14)18(27-21-17(24)10-15(23)11-26-21)16-8-5-12-2-1-9-25-19(12)20(16)28;11-8-5-1-3-7-4-2-6-10-9(7)8;8-7-3-1-6(5-9)2-4-7;6-3-1-4(7)5(8)9-2-3/h1-11,18,28H,(H,26,27);1-6,11H;1-5H;1-2H,(H2,8,9)
• InChIKey: ZPDZMYFOCLOIIM-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 147.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.64
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzaldehyde;7-[(4-chlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol?

The IUPAC name of 4-chlorobenzaldehyde;7-[(4-chlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol (CID 162182115) is 4-chlorobenzaldehyde;7-[(4-chlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol.

What is the SMILES notation for 4-chlorobenzaldehyde;7-[(4-chlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol?

The canonical SMILES for 4-chlorobenzaldehyde;7-[(4-chlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol is Nc1ncc(F)cc1F.O=Cc1ccc(Cl)cc1.Oc1c(C(Nc2ncc(F)cc2F)c2ccc(Cl)cc2)ccc2cccnc12.Oc1cccc2cccnc12.

What is the InChIKey of 4-chlorobenzaldehyde;7-[(4-chlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol?

The InChIKey is ZPDZMYFOCLOIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O.C9H7NO.C7H5ClO.C5H4F2N2/c22-14-6-3-13(4-7-14)18(27-21-17(24)10-15(23)11-26-21)16-8-5-12-2-1-9-25-19(12)20(16)28;11-8-5-1-3-7-4-2-6-10-9(7)8;8-7-3-1-6(5-9)2-4-7;6-3-1-4(7)5(8)9-2-3/h1-11,18,28H,(H,26,27);1-6,11H;1-5H;1-2H,(H2,8,9).

What are the key properties of 4-chlorobenzaldehyde;7-[(4-chlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol?

4-chlorobenzaldehyde;7-[(4-chlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol has a molecular weight of 813.64 g/mol, XLogP of 10.50, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chlorobenzaldehyde;7-[(4-chlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol is sourced from PubChem (CID 162182115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).