N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide

C21H14ClN3O4 — CID 135747838

IUPACN-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide
SMILESO=C(N/N=C/c1cc(O)c(O)c(Cl)c1)c1cc(-c2ccco2)nc2ccccc12
InChIInChI=1S/C21H14ClN3O4/c22-15-8-12(9-18(26)20(15)27)11-23-25-21(28)14-10-17(19-6-3-7-29-19)24-16-5-2-1-4-13(14)16/h1-11,26-27H,(H,25,28)/b23-11+
InChIKeyJHIMJGPJJSQPIR-FOKLQQMPSA-N
MW407.81 g/mol
LogP4.32
Rot. Bonds4

About N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide

N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide (PubChem CID 135747838) has the molecular formula C21H14ClN3O4 and a molecular weight of 407.81 g/mol. Its IUPAC name is N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide
PubChem CID135747838
Molecular FormulaC21H14ClN3O4
Molecular Weight407.81 g/mol
Exact Mass407.07
IUPAC NameN-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide
SMILESO=C(N/N=C/c1cc(O)c(O)c(Cl)c1)c1cc(-c2ccco2)nc2ccccc12
InChIInChI=1S/C21H14ClN3O4/c22-15-8-12(9-18(26)20(15)27)11-23-25-21(28)14-10-17(19-6-3-7-29-19)24-16-5-2-1-4-13(14)16/h1-11,26-27H,(H,25,28)/b23-11+
InChIKeyJHIMJGPJJSQPIR-FOKLQQMPSA-N
XLogP4.32
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-(furan-2-yl)-N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 9214487
2-(furan-2-yl)-N-[(2-methylphenyl)methylideneamino]quinoline-4-carboxamide
CID 2490689
2-(furan-2-yl)-N-[(E)-(2-methylphenyl)methylideneamino]quinoline-4-carboxamide
CID 6906616
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide
CID 135577198
2-(furan-2-yl)-N-[(E)-1H-imidazol-2-ylmethylideneamino]quinoline-4-carboxamide
CID 137291848
2-(4-chlorophenyl)-N-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]quinoline-4-carboxamide
CID 136658791
2-(4-chlorophenyl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 135923671
2-(4-chlorophenyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 6018780
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide
CID 5455193
2-(2,4-dichlorophenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 135781982
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135544851
N-tert-butyl-2-(furan-2-yl)quinoline-4-carboxamide
CID 3611196

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide?
The IUPAC name of N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide (CID 135747838) is N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide is O=C(N/N=C/c1cc(O)c(O)c(Cl)c1)c1cc(-c2ccco2)nc2ccccc12.
What is the InChIKey of N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide?
The InChIKey is JHIMJGPJJSQPIR-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H14ClN3O4/c22-15-8-12(9-18(26)20(15)27)11-23-25-21(28)14-10-17(19-6-3-7-29-19)24-16-5-2-1-4-13(14)16/h1-11,26-27H,(H,25,28)/b23-11+.
What are the key properties of N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide?
N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide has a molecular weight of 407.81 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-2-(furan-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 135747838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).