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

C42H28Cl4F4N6O3 — CID 160514248

IUPAC2,4-dichlorobenzaldehyde;7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol
SMILESNc1ncc(F)cc1F.O=Cc1ccc(Cl)cc1Cl.Oc1c(C(Nc2ncc(F)cc2F)c2ccc(Cl)cc2Cl)ccc2cccnc12.Oc1cccc2cccnc12
InChIInChI=1S/C21H13Cl2F2N3O.C9H7NO.C7H4Cl2O.C5H4F2N2/c22-12-4-6-14(16(23)8-12)19(28-21-17(25)9-13(24)10-27-21)15-5-3-11-2-1-7-26-18(11)20(15)29;11-8-5-1-3-7-4-2-6-10-9(7)8;8-6-2-1-5(4-10)7(9)3-6;6-3-1-4(7)5(8)9-2-3/h1-10,19,29H,(H,27,28);1-6,11H;1-4H;1-2H,(H2,8,9)
InChIKeyQTLANPVMSZSGLQ-UHFFFAOYSA-N
MW882.53 g/mol
LogP11.81
Rot. Bonds5

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

2,4-dichlorobenzaldehyde;7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol (PubChem CID 160514248) has the molecular formula C42H28Cl4F4N6O3 and a molecular weight of 882.53 g/mol. Its IUPAC name is 2,4-dichlorobenzaldehyde;7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol.

Molecular Properties

Compound Name2,4-dichlorobenzaldehyde;7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol
PubChem CID160514248
Molecular FormulaC42H28Cl4F4N6O3
Molecular Weight882.53 g/mol
Exact Mass880.09
IUPAC Name2,4-dichlorobenzaldehyde;7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol
SMILESNc1ncc(F)cc1F.O=Cc1ccc(Cl)cc1Cl.Oc1c(C(Nc2ncc(F)cc2F)c2ccc(Cl)cc2Cl)ccc2cccnc12.Oc1cccc2cccnc12
InChIInChI=1S/C21H13Cl2F2N3O.C9H7NO.C7H4Cl2O.C5H4F2N2/c22-12-4-6-14(16(23)8-12)19(28-21-17(25)9-13(24)10-27-21)15-5-3-11-2-1-7-26-18(11)20(15)29;11-8-5-1-3-7-4-2-6-10-9(7)8;8-6-2-1-5(4-10)7(9)3-6;6-3-1-4(7)5(8)9-2-3/h1-10,19,29H,(H,27,28);1-6,11H;1-4H;1-2H,(H2,8,9)
InChIKeyQTLANPVMSZSGLQ-UHFFFAOYSA-N
XLogP11.81
TPSA147.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.53
LogP ≤ 511.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichlorobenzaldehyde;7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol?
The IUPAC name of 2,4-dichlorobenzaldehyde;7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol (CID 160514248) is 2,4-dichlorobenzaldehyde;7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol.
What is the SMILES notation for 2,4-dichlorobenzaldehyde;7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol?
The canonical SMILES for 2,4-dichlorobenzaldehyde;7-[(2,4-dichlorophenyl)-[(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)cc1Cl.Oc1c(C(Nc2ncc(F)cc2F)c2ccc(Cl)cc2Cl)ccc2cccnc12.Oc1cccc2cccnc12.
What is the InChIKey of 2,4-dichlorobenzaldehyde;7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol?
The InChIKey is QTLANPVMSZSGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F2N3O.C9H7NO.C7H4Cl2O.C5H4F2N2/c22-12-4-6-14(16(23)8-12)19(28-21-17(25)9-13(24)10-27-21)15-5-3-11-2-1-7-26-18(11)20(15)29;11-8-5-1-3-7-4-2-6-10-9(7)8;8-6-2-1-5(4-10)7(9)3-6;6-3-1-4(7)5(8)9-2-3/h1-10,19,29H,(H,27,28);1-6,11H;1-4H;1-2H,(H2,8,9).
What are the key properties of 2,4-dichlorobenzaldehyde;7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol?
2,4-dichlorobenzaldehyde;7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol has a molecular weight of 882.53 g/mol, XLogP of 11.81, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichlorobenzaldehyde;7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol;3,5-difluoropyridin-2-amine;quinolin-8-ol is sourced from PubChem (CID 160514248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).