5-[(Z)-[6-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]-2-pyridinyl]methylideneamino]oxypentanoic acid

C22H32N4O6 — CID 59284432

IUPAC5-[(Z)-[6-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]-2-pyridinyl]methylideneamino]oxypentanoic acid
SMILESCC(=O)/C(C)=N/OCCCCCCO/N=C/c1cccc(/C=N\OCCCCC(=O)O)n1
InChIInChI=1S/C22H32N4O6/c1-18(19(2)27)26-32-15-7-4-3-6-13-30-23-16-20-10-9-11-21(25-20)17-24-31-14-8-5-12-22(28)29/h9-11,16-17H,3-8,12-15H2,1-2H3,(H,28,29)/b23-16+,24-17-,26-18+
InChIKeyWNEYHVCYOBIWQO-ITVNPHAMSA-N
MW448.52 g/mol
LogP3.58
Rot. Bonds18

About 5-[(Z)-[6-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]-2-pyridinyl]methylideneamino]oxypentanoic acid

5-[(Z)-[6-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]-2-pyridinyl]methylideneamino]oxypentanoic acid (PubChem CID 59284432) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 5-[(Z)-[6-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]-2-pyridinyl]methylideneamino]oxypentanoic acid.

Molecular Properties

Compound Name5-[(Z)-[6-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]-2-pyridinyl]methylideneamino]oxypentanoic acid
PubChem CID59284432
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Name5-[(Z)-[6-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]-2-pyridinyl]methylideneamino]oxypentanoic acid
SMILESCC(=O)/C(C)=N/OCCCCCCO/N=C/c1cccc(/C=N\OCCCCC(=O)O)n1
InChIInChI=1S/C22H32N4O6/c1-18(19(2)27)26-32-15-7-4-3-6-13-30-23-16-20-10-9-11-21(25-20)17-24-31-14-8-5-12-22(28)29/h9-11,16-17H,3-8,12-15H2,1-2H3,(H,28,29)/b23-16+,24-17-,26-18+
InChIKeyWNEYHVCYOBIWQO-ITVNPHAMSA-N
XLogP3.58
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(E)-(6-methoxy-2-pyridinyl)methylideneamino]oxyacetic acid
CID 103348517
2-nonoxyimino-1-phenylpropan-1-one
CID 150656295
decanoic acid;pyrene
CID 87535233
pyrene;tetradecanoic acid
CID 161467828
(E)-N-heptoxy-1-phenylmethanimine
CID 11241455
6-[(Z)-1-ethoxyethylideneamino]oxyhexanoic acid
CID 118175045
4-[(E)-1-(3-methoxycarbonylphenyl)ethylideneamino]oxybutanoic acid
CID 133143643
6-[[2-(1,3-dioxolan-2-ylmethoxy)phenyl]methylideneamino]oxyhexanoic acid
CID 53484369
(4Z)-4-phenyl-4-[4-[(E)-1-phenylethylideneamino]oxybutoxyimino]butanoic acid
CID 46229742
9-phenoxynonanoic acid
CID 15887638
4-[1-(3-bromo-2-fluorophenyl)ethylideneamino]oxybutanoic acid
CID 75689962
(Z)-N-(3-methylbutoxy)-1-(6-methyl-2-pyridinyl)methanimine
CID 5355485

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[6-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]-2-pyridinyl]methylideneamino]oxypentanoic acid?
The IUPAC name of 5-[(Z)-[6-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]-2-pyridinyl]methylideneamino]oxypentanoic acid (CID 59284432) is 5-[(Z)-[6-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]-2-pyridinyl]methylideneamino]oxypentanoic acid.
What is the SMILES notation for 5-[(Z)-[6-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]-2-pyridinyl]methylideneamino]oxypentanoic acid?
The canonical SMILES for 5-[(Z)-[6-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]-2-pyridinyl]methylideneamino]oxypentanoic acid is CC(=O)/C(C)=N/OCCCCCCO/N=C/c1cccc(/C=N\OCCCCC(=O)O)n1.
What is the InChIKey of 5-[(Z)-[6-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]-2-pyridinyl]methylideneamino]oxypentanoic acid?
The InChIKey is WNEYHVCYOBIWQO-ITVNPHAMSA-N. The full InChI is InChI=1S/C22H32N4O6/c1-18(19(2)27)26-32-15-7-4-3-6-13-30-23-16-20-10-9-11-21(25-20)17-24-31-14-8-5-12-22(28)29/h9-11,16-17H,3-8,12-15H2,1-2H3,(H,28,29)/b23-16+,24-17-,26-18+.
What are the key properties of 5-[(Z)-[6-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]-2-pyridinyl]methylideneamino]oxypentanoic acid?
5-[(Z)-[6-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]-2-pyridinyl]methylideneamino]oxypentanoic acid has a molecular weight of 448.52 g/mol, XLogP of 3.58, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[6-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]-2-pyridinyl]methylideneamino]oxypentanoic acid is sourced from PubChem (CID 59284432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).