N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide

C27H25N3O4 — CID 135401332

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)ccc1O
InChIInChI=1S/C27H25N3O4/c1-17(2)34-25-11-7-5-9-20(25)23-15-21(19-8-4-6-10-22(19)29-23)27(32)30-28-16-18-12-13-24(31)26(14-18)33-3/h4-17,31H,1-3H3,(H,30,32)/b28-16+
InChIKeyFHMBUCAZNBSCNG-LQKURTRISA-N
MW455.51 g/mol
LogP5.17
Rot. Bonds7

About N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide (PubChem CID 135401332) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide
PubChem CID135401332
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)ccc1O
InChIInChI=1S/C27H25N3O4/c1-17(2)34-25-11-7-5-9-20(25)23-15-21(19-8-4-6-10-22(19)29-23)27(32)30-28-16-18-12-13-24(31)26(14-18)33-3/h4-17,31H,1-3H3,(H,30,32)/b28-16+
InChIKeyFHMBUCAZNBSCNG-LQKURTRISA-N
XLogP5.17
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.17
H-Bond Donors ≤ 52
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

N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-methylquinoline-4-carbohydrazide
CID 135645960
N'-(2-furylmethylene)-2-(3-methoxyphenyl)-4-quinolinecarbohydrazide
CID 6873468
2-(2-ethoxyphenyl)-N'-(3-pyridinylmethylene)-4-quinolinecarbohydrazide
CID 6874743
2-(2-methoxyphenyl)-N'-[(5-methyl-2-furyl)methylene]-4-quinolinecarbohydrazide
CID 6874987
N'-(2,3-dimethoxybenzylidene)-2-(3-methoxyphenyl)-4-quinolinecarbohydrazide
CID 9617684
2-(4-ethoxyphenyl)-N'-(4-hydroxybenzylidene)-4-quinolinecarbohydrazide
CID 135533594
N'-[(E)-(2,4-dimethoxyphenyl)methylidene]-2-phenylquinoline-4-carbohydrazide
CID 6880179
N'-[(1E)-(4-hydroxyphenyl)methylene]-2-phenylquinoline-4-carbohydrazide
CID 135501377
(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
4-[(3,4-Dimethoxyphenyl)methylidene]-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 6533450
2-(3,4-dimethoxyphenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methylquinoline-4-carboxamide
CID 4796151

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide (CID 135401332) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide is COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3OC(C)C)nc3ccccc23)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide?
The InChIKey is FHMBUCAZNBSCNG-LQKURTRISA-N. The full InChI is InChI=1S/C27H25N3O4/c1-17(2)34-25-11-7-5-9-20(25)23-15-21(19-8-4-6-10-22(19)29-23)27(32)30-28-16-18-12-13-24(31)26(14-18)33-3/h4-17,31H,1-3H3,(H,30,32)/b28-16+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 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-(2-propan-2-yloxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 135401332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).