2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide

C26H22FN3O4 — CID 42991492

IUPAC2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H22FN3O4/c1-32-23-12-16(13-24(33-2)25(23)34-3)15-28-30-26(31)20-14-22(17-8-10-18(27)11-9-17)29-21-7-5-4-6-19(20)21/h4-15H,1-3H3,(H,30,31)/b28-15+
InChIKeyJQGGCWQKYFYNIT-RWPZCVJISA-N
MW459.48 g/mol
LogP4.83
Rot. Bonds7

About 2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide

2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide (PubChem CID 42991492) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
PubChem CID42991492
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC Name2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H22FN3O4/c1-32-23-12-16(13-24(33-2)25(23)34-3)15-28-30-26(31)20-14-22(17-8-10-18(27)11-9-17)29-21-7-5-4-6-19(20)21/h4-15H,1-3H3,(H,30,31)/b28-15+
InChIKeyJQGGCWQKYFYNIT-RWPZCVJISA-N
XLogP4.83
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 3482852
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 3897385
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 1125272
N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046719
N-[(4-chlorophenyl)methylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 5161024
N-[(E)-(4-acetamidophenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 42991259
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 6000209
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126042928
2-(4-fluorophenyl)-N-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]quinoline-4-carboxamide
CID 16553728
N-[(E)-(3-phenoxyphenyl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 6901687
N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046892
N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126055715

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide (CID 42991492) is 2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide is COc1cc(/C=N/NC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)cc(OC)c1OC.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide?
The InChIKey is JQGGCWQKYFYNIT-RWPZCVJISA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-32-23-12-16(13-24(33-2)25(23)34-3)15-28-30-26(31)20-14-22(17-8-10-18(27)11-9-17)29-21-7-5-4-6-19(20)21/h4-15H,1-3H3,(H,30,31)/b28-15+.
What are the key properties of 2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide?
2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 42991492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).