2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide

C23H14Br2ClN3O2 — CID 135923671

IUPAC2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C23H14Br2ClN3O2/c24-18-9-13(10-19(25)22(18)30)12-27-29-23(31)17-11-21(14-5-7-15(26)8-6-14)28-20-4-2-1-3-16(17)20/h1-12,30H,(H,29,31)/b27-12+
InChIKeyDQSMZULWCVAWCB-KKMKTNMSSA-N
MW559.65 g/mol
LogP6.55
Rot. Bonds4

About 2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide

2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide (PubChem CID 135923671) has the molecular formula C23H14Br2ClN3O2 and a molecular weight of 559.65 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide
PubChem CID135923671
Molecular FormulaC23H14Br2ClN3O2
Molecular Weight559.65 g/mol
Exact Mass556.91
IUPAC Name2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C23H14Br2ClN3O2/c24-18-9-13(10-19(25)22(18)30)12-27-29-23(31)17-11-21(14-5-7-15(26)8-6-14)28-20-4-2-1-3-16(17)20/h1-12,30H,(H,29,31)/b27-12+
InChIKeyDQSMZULWCVAWCB-KKMKTNMSSA-N
XLogP6.55
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]quinoline-4-carboxamide
CID 136658791
2-(4-chlorophenyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 6018780
N-[(4-chlorophenyl)methylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 5161024
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504170
N-[(E)-(3-chlorophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6884313
2-(4-chlorophenyl)-N-(pyridin-2-ylmethylideneamino)quinoline-4-carboxamide
CID 1012448
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126040566
2-(4-bromophenyl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6009364
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 1125272
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135544851
N-[(Z)-(4-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 137150933
2-(4-chlorophenyl)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
CID 6006642

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide (CID 135923671) is 2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide is O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide?
The InChIKey is DQSMZULWCVAWCB-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H14Br2ClN3O2/c24-18-9-13(10-19(25)22(18)30)12-27-29-23(31)17-11-21(14-5-7-15(26)8-6-14)28-20-4-2-1-3-16(17)20/h1-12,30H,(H,29,31)/b27-12+.
What are the key properties of 2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide?
2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide has a molecular weight of 559.65 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 135923671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).