4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde

C17H22N2O4 — CID 91546064

IUPAC4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde
SMILESCC(=O)/C=N\OCCCCCCO/N=C\c1ccc(C=O)cc1
InChIInChI=1S/C17H22N2O4/c1-15(21)12-18-22-10-4-2-3-5-11-23-19-13-16-6-8-17(14-20)9-7-16/h6-9,12-14H,2-5,10-11H2,1H3/b18-12-,19-13-
InChIKeyJFYCFIRZRMBZHC-BKHHGCLFSA-N
MW318.37 g/mol
LogP3.00
Rot. Bonds12

About 4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde

4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde (PubChem CID 91546064) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde.

Molecular Properties

Compound Name4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde
PubChem CID91546064
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde
SMILESCC(=O)/C=N\OCCCCCCO/N=C\c1ccc(C=O)cc1
InChIInChI=1S/C17H22N2O4/c1-15(21)12-18-22-10-4-2-3-5-11-23-19-13-16-6-8-17(14-20)9-7-16/h6-9,12-14H,2-5,10-11H2,1H3/b18-12-,19-13-
InChIKeyJFYCFIRZRMBZHC-BKHHGCLFSA-N
XLogP3.00
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(3E)-3-(6-aminooxyhexoxyimino)butan-2-one;(1E)-1-(6-aminooxyhexoxyimino)propan-2-one;4-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzaldehyde;4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde;bis((3E)-3-[6-[(E)-[4-[(E)-6-[(E)-2-oxopropylideneamino]oxyhexoxyiminomethyl]phenyl]methylideneamino]oxyhexoxyimino]butan-2-one)
CID 172928951
4-[(E)-4-[(E)-(4-hydroxyphenyl)methylideneamino]oxybutoxyiminomethyl]phenol
CID 139207565
4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde
CID 86597392
(3E)-3-(6-aminooxyhexoxyimino)butan-2-one;benzene-1,3,5-tricarbaldehyde;5-[(E)-6-[(E)-3-oxobutan-2-ylideneamino]oxyhexoxyiminomethyl]benzene-1,3-dicarbaldehyde
CID 172923163
(E)-N-heptoxy-1-phenylmethanimine
CID 11241455
(E)-N-octoxy-1-phenylmethanimine
CID 25012804
N-methyl-2-oxo-7-[(4-phenylphenyl)methylideneamino]oxyheptanamide
CID 75000935
6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate
CID 102486247
7-(4-formylphenoxy)heptanoic acid
CID 169448959
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 24762896

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde?
The IUPAC name of 4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde (CID 91546064) is 4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde.
What is the SMILES notation for 4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde?
The canonical SMILES for 4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde is CC(=O)/C=N\OCCCCCCO/N=C\c1ccc(C=O)cc1.
What is the InChIKey of 4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde?
The InChIKey is JFYCFIRZRMBZHC-BKHHGCLFSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-15(21)12-18-22-10-4-2-3-5-11-23-19-13-16-6-8-17(14-20)9-7-16/h6-9,12-14H,2-5,10-11H2,1H3/b18-12-,19-13-.
What are the key properties of 4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde?
4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde has a molecular weight of 318.37 g/mol, XLogP of 3.00, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde is sourced from PubChem (CID 91546064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).