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

C25H20ClN3O4 — CID 135533609

IUPACN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3cc(Cl)ccc3O)c3ccccc3n2)cc1OC
InChIInChI=1S/C25H20ClN3O4/c1-32-23-10-7-15(12-24(23)33-2)21-13-19(18-5-3-4-6-20(18)28-21)25(31)29-27-14-16-11-17(26)8-9-22(16)30/h3-14,30H,1-2H3,(H,29,31)/b27-14+
InChIKeyLLUVKBRXLLDDEZ-MZJWZYIUSA-N
MW461.91 g/mol
LogP5.04
Rot. Bonds6

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

N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 135533609) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
PubChem CID135533609
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC NameN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3cc(Cl)ccc3O)c3ccccc3n2)cc1OC
InChIInChI=1S/C25H20ClN3O4/c1-32-23-10-7-15(12-24(23)33-2)21-13-19(18-5-3-4-6-20(18)28-21)25(31)29-27-14-16-11-17(26)8-9-22(16)30/h3-14,30H,1-2H3,(H,29,31)/b27-14+
InChIKeyLLUVKBRXLLDDEZ-MZJWZYIUSA-N
XLogP5.04
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.91
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 135577415
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 6873349
N-[(Z)-(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126037928
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide
CID 135781971
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 6873433
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135549826
N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-pyridin-3-ylquinoline-4-carboxamide
CID 4306797
2-(4-ethylphenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6874714
2-(4-chlorophenyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 6018780
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 1125272
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 3897385
2-(4-chlorophenyl)-N-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]quinoline-4-carboxamide
CID 136658791

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide (CID 135533609) is N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)N/N=C/c3cc(Cl)ccc3O)c3ccccc3n2)cc1OC.
What is the InChIKey of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is LLUVKBRXLLDDEZ-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-32-23-10-7-15(12-24(23)33-2)21-13-19(18-5-3-4-6-20(18)28-21)25(31)29-27-14-16-11-17(26)8-9-22(16)30/h3-14,30H,1-2H3,(H,29,31)/b27-14+.
What are the key properties of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide?
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 461.91 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 135533609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).