N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide

C25H19F3N4O3 — CID 135451020

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2Nc2ccnc3c(C(F)(F)F)cccc23)ccc1O
InChIInChI=1S/C25H19F3N4O3/c1-35-22-13-15(9-10-21(22)33)14-30-32-24(34)17-5-2-3-8-19(17)31-20-11-12-29-23-16(20)6-4-7-18(23)25(26,27)28/h2-14,33H,1H3,(H,29,31)(H,32,34)/b30-14+
InChIKeyLNKXTAVODBERAC-AMVVHIIESA-N
MW480.45 g/mol
LogP5.48
Rot. Bonds6

About N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide (PubChem CID 135451020) has the molecular formula C25H19F3N4O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide
PubChem CID135451020
Molecular FormulaC25H19F3N4O3
Molecular Weight480.45 g/mol
Exact Mass480.14
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2Nc2ccnc3c(C(F)(F)F)cccc23)ccc1O
InChIInChI=1S/C25H19F3N4O3/c1-35-22-13-15(9-10-21(22)33)14-30-32-24(34)17-5-2-3-8-19(17)31-20-11-12-29-23-16(20)6-4-7-18(23)25(26,27)28/h2-14,33H,1H3,(H,29,31)(H,32,34)/b30-14+
InChIKeyLNKXTAVODBERAC-AMVVHIIESA-N
XLogP5.48
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3,4-dimethoxy-N-(2-{[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]carbonyl}phenyl)benzamide
CID 6886551
(E)-3-(3-hydroxy-4-methoxyphenyl)-2-methyl-1-quinolin-4-ylprop-2-en-1-one
CID 155516628
(E)-N'-(3-ethoxy-4-hydroxybenzylidene)-2-phenylquinoline-4-carbohydrazide
CID 135519152
N'-[(E)-(3-Hydroxy-4-methoxyphenyl)methylidene]-2-phenylquinoline-4-carbohydrazide
CID 6868891
N'-(3-hydroxy-4-methoxybenzylidene)-2-(3-methylphenyl)-4-quinolinecarbohydrazide
CID 6873420
N'-[(E)-(4-ethoxy-3-hydroxyphenyl)methylidene]-2-phenylquinoline-4-carbohydrazide
CID 6884659
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-(quinolin-8-yloxymethyl)benzamide
CID 6901331
N-((1E)-2-{1-[(3-fluorophenyl)methyl]indol-3-yl}-1-azavinyl)(4-hydroxy-3-metho xyphenyl)carboxamide
CID 25237274
2-(3,4-dimethoxyphenyl)-6-methyl-N'-[(1E)-1-(pyridin-3-yl)ethylidene]quinoline-4-carbohydrazide
CID 25237317
N'-(4-hydroxy-3-methoxybenzylidene)-2-(2-isopropoxyphenyl)-4-quinolinecarbohydrazide
CID 135401332
2-(2-ethoxyphenyl)-N'-(4-hydroxy-3-methoxybenzylidene)-4-quinolinecarbohydrazide
CID 135401343
N''-[(E)-(3-ethoxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-2-(3-pyridyl)cinchoninohydrazide
CID 135510247

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide (CID 135451020) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide is COc1cc(/C=N/NC(=O)c2ccccc2Nc2ccnc3c(C(F)(F)F)cccc23)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide?
The InChIKey is LNKXTAVODBERAC-AMVVHIIESA-N. The full InChI is InChI=1S/C25H19F3N4O3/c1-35-22-13-15(9-10-21(22)33)14-30-32-24(34)17-5-2-3-8-19(17)31-20-11-12-29-23-16(20)6-4-7-18(23)25(26,27)28/h2-14,33H,1H3,(H,29,31)(H,32,34)/b30-14+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide has a molecular weight of 480.45 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide is sourced from PubChem (CID 135451020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).