4-chloro-3-fluorobenzaldehyde;7-[(4-chloro-3-fluorophenyl)-[(4,5-dichloro-2-pyridinyl)amino]methyl]quinolin-8-ol;4,5-dichloropyridin-2-amine;quinolin-8-ol

C42H28Cl6F2N6O3 — CID 159060746

IUPAC4-chloro-3-fluorobenzaldehyde;7-[(4-chloro-3-fluorophenyl)-[(4,5-dichloro-2-pyridinyl)amino]methyl]quinolin-8-ol;4,5-dichloropyridin-2-amine;quinolin-8-ol
SMILESNc1cc(Cl)c(Cl)cn1.O=Cc1ccc(Cl)c(F)c1.Oc1c(C(Nc2cc(Cl)c(Cl)cn2)c2ccc(Cl)c(F)c2)ccc2cccnc12.Oc1cccc2cccnc12
InChIInChI=1S/C21H13Cl3FN3O.C9H7NO.C7H4ClFO.C5H4Cl2N2/c22-14-6-4-12(8-17(14)25)19(28-18-9-15(23)16(24)10-27-18)13-5-3-11-2-1-7-26-20(11)21(13)29;11-8-5-1-3-7-4-2-6-10-9(7)8;8-6-2-1-5(4-10)3-7(6)9;6-3-1-5(8)9-2-4(3)7/h1-10,19,29H,(H,27,28);1-6,11H;1-4H;1-2H,(H2,8,9)
InChIKeyJYKYOXQTOKTOBR-UHFFFAOYSA-N
MW915.44 g/mol
LogP12.84
Rot. Bonds5

About 4-chloro-3-fluorobenzaldehyde;7-[(4-chloro-3-fluorophenyl)-[(4,5-dichloro-2-pyridinyl)amino]methyl]quinolin-8-ol;4,5-dichloropyridin-2-amine;quinolin-8-ol

4-chloro-3-fluorobenzaldehyde;7-[(4-chloro-3-fluorophenyl)-[(4,5-dichloro-2-pyridinyl)amino]methyl]quinolin-8-ol;4,5-dichloropyridin-2-amine;quinolin-8-ol (PubChem CID 159060746) has the molecular formula C42H28Cl6F2N6O3 and a molecular weight of 915.44 g/mol. Its IUPAC name is 4-chloro-3-fluorobenzaldehyde;7-[(4-chloro-3-fluorophenyl)-[(4,5-dichloro-2-pyridinyl)amino]methyl]quinolin-8-ol;4,5-dichloropyridin-2-amine;quinolin-8-ol.

Molecular Properties

Compound Name4-chloro-3-fluorobenzaldehyde;7-[(4-chloro-3-fluorophenyl)-[(4,5-dichloro-2-pyridinyl)amino]methyl]quinolin-8-ol;4,5-dichloropyridin-2-amine;quinolin-8-ol
PubChem CID159060746
Molecular FormulaC42H28Cl6F2N6O3
Molecular Weight915.44 g/mol
Exact Mass912.03
IUPAC Name4-chloro-3-fluorobenzaldehyde;7-[(4-chloro-3-fluorophenyl)-[(4,5-dichloro-2-pyridinyl)amino]methyl]quinolin-8-ol;4,5-dichloropyridin-2-amine;quinolin-8-ol
SMILESNc1cc(Cl)c(Cl)cn1.O=Cc1ccc(Cl)c(F)c1.Oc1c(C(Nc2cc(Cl)c(Cl)cn2)c2ccc(Cl)c(F)c2)ccc2cccnc12.Oc1cccc2cccnc12
InChIInChI=1S/C21H13Cl3FN3O.C9H7NO.C7H4ClFO.C5H4Cl2N2/c22-14-6-4-12(8-17(14)25)19(28-18-9-15(23)16(24)10-27-18)13-5-3-11-2-1-7-26-20(11)21(13)29;11-8-5-1-3-7-4-2-6-10-9(7)8;8-6-2-1-5(4-10)3-7(6)9;6-3-1-5(8)9-2-4(3)7/h1-10,19,29H,(H,27,28);1-6,11H;1-4H;1-2H,(H2,8,9)
InChIKeyJYKYOXQTOKTOBR-UHFFFAOYSA-N
XLogP12.84
TPSA147.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.44
LogP ≤ 512.84
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'}

Analyze 4-chloro-3-fluorobenzaldehyde;7-[(4-chloro-3-fluorophenyl)-[(4,5-dichloro-2-pyridinyl)amino]methyl]quinolin-8-ol;4,5-dichloropyridin-2-amine;quinolin-8-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluorobenzaldehyde;7-[(4-chloro-3-fluorophenyl)-[(4,5-dichloro-2-pyridinyl)amino]methyl]quinolin-8-ol;4,5-dichloropyridin-2-amine;quinolin-8-ol?
The IUPAC name of 4-chloro-3-fluorobenzaldehyde;7-[(4-chloro-3-fluorophenyl)-[(4,5-dichloro-2-pyridinyl)amino]methyl]quinolin-8-ol;4,5-dichloropyridin-2-amine;quinolin-8-ol (CID 159060746) is 4-chloro-3-fluorobenzaldehyde;7-[(4-chloro-3-fluorophenyl)-[(4,5-dichloro-2-pyridinyl)amino]methyl]quinolin-8-ol;4,5-dichloropyridin-2-amine;quinolin-8-ol.
What is the SMILES notation for 4-chloro-3-fluorobenzaldehyde;7-[(4-chloro-3-fluorophenyl)-[(4,5-dichloro-2-pyridinyl)amino]methyl]quinolin-8-ol;4,5-dichloropyridin-2-amine;quinolin-8-ol?
The canonical SMILES for 4-chloro-3-fluorobenzaldehyde;7-[(4-chloro-3-fluorophenyl)-[(4,5-dichloro-2-pyridinyl)amino]methyl]quinolin-8-ol;4,5-dichloropyridin-2-amine;quinolin-8-ol is Nc1cc(Cl)c(Cl)cn1.O=Cc1ccc(Cl)c(F)c1.Oc1c(C(Nc2cc(Cl)c(Cl)cn2)c2ccc(Cl)c(F)c2)ccc2cccnc12.Oc1cccc2cccnc12.
What is the InChIKey of 4-chloro-3-fluorobenzaldehyde;7-[(4-chloro-3-fluorophenyl)-[(4,5-dichloro-2-pyridinyl)amino]methyl]quinolin-8-ol;4,5-dichloropyridin-2-amine;quinolin-8-ol?
The InChIKey is JYKYOXQTOKTOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3FN3O.C9H7NO.C7H4ClFO.C5H4Cl2N2/c22-14-6-4-12(8-17(14)25)19(28-18-9-15(23)16(24)10-27-18)13-5-3-11-2-1-7-26-20(11)21(13)29;11-8-5-1-3-7-4-2-6-10-9(7)8;8-6-2-1-5(4-10)3-7(6)9;6-3-1-5(8)9-2-4(3)7/h1-10,19,29H,(H,27,28);1-6,11H;1-4H;1-2H,(H2,8,9).
What are the key properties of 4-chloro-3-fluorobenzaldehyde;7-[(4-chloro-3-fluorophenyl)-[(4,5-dichloro-2-pyridinyl)amino]methyl]quinolin-8-ol;4,5-dichloropyridin-2-amine;quinolin-8-ol?
4-chloro-3-fluorobenzaldehyde;7-[(4-chloro-3-fluorophenyl)-[(4,5-dichloro-2-pyridinyl)amino]methyl]quinolin-8-ol;4,5-dichloropyridin-2-amine;quinolin-8-ol has a molecular weight of 915.44 g/mol, XLogP of 12.84, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluorobenzaldehyde;7-[(4-chloro-3-fluorophenyl)-[(4,5-dichloro-2-pyridinyl)amino]methyl]quinolin-8-ol;4,5-dichloropyridin-2-amine;quinolin-8-ol is sourced from PubChem (CID 159060746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).