N-(4-dodecoxyphenyl)-2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetamide

C27H37FN2O3 — CID 142272575

IUPACN-(4-dodecoxyphenyl)-2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetamide
SMILESCCCCCCCCCCCCOc1ccc(NC(=O)CO/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C27H37FN2O3/c1-2-3-4-5-6-7-8-9-10-11-20-32-26-18-16-25(17-19-26)30-27(31)22-33-29-21-23-12-14-24(28)15-13-23/h12-19,21H,2-11,20,22H2,1H3,(H,30,31)/b29-21+
InChIKeyDSPZUMRVQVXQOW-XHLNEMQHSA-N
MW456.60 g/mol
LogP7.11
Rot. Bonds17

About N-(4-dodecoxyphenyl)-2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetamide

N-(4-dodecoxyphenyl)-2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetamide (PubChem CID 142272575) has the molecular formula C27H37FN2O3 and a molecular weight of 456.60 g/mol. Its IUPAC name is N-(4-dodecoxyphenyl)-2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetamide.

Molecular Properties

Compound NameN-(4-dodecoxyphenyl)-2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetamide
PubChem CID142272575
Molecular FormulaC27H37FN2O3
Molecular Weight456.60 g/mol
Exact Mass456.28
IUPAC NameN-(4-dodecoxyphenyl)-2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetamide
SMILESCCCCCCCCCCCCOc1ccc(NC(=O)CO/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C27H37FN2O3/c1-2-3-4-5-6-7-8-9-10-11-20-32-26-18-16-25(17-19-26)30-27(31)22-33-29-21-23-12-14-24(28)15-13-23/h12-19,21H,2-11,20,22H2,1H3,(H,30,31)/b29-21+
InChIKeyDSPZUMRVQVXQOW-XHLNEMQHSA-N
XLogP7.11
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.60
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

[(E)-(4-fluorophenyl)methylideneamino] N-(4-undecoxyphenyl)carbamate
CID 20872766
[(E)-(4-fluorophenyl)methylideneamino] N-(4-butoxyphenyl)carbamate
CID 20872751
2-(4-butoxyphenoxy)-N-(4-fluorophenyl)acetamide
CID 4732741
2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-phenylacetamide
CID 47096591
N-(4-ethoxyphenyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705393
2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxy-N-(3-fluorophenyl)acetamide
CID 7669824
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-methylpropanamide
CID 94833202
[(E)-[4-(trifluoromethyl)phenyl]methylideneamino] N-(4-nonoxyphenyl)carbamate
CID 20872776
butyl 4-[[2-[(Z)-benzylideneamino]oxyacetyl]amino]benzoate
CID 7644073
N-(4-fluorophenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791684
3-(4-fluorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 4943064
N-(4-decoxyphenyl)butanamide
CID 143303175

Frequently Asked Questions

What is the IUPAC name of N-(4-dodecoxyphenyl)-2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetamide?
The IUPAC name of N-(4-dodecoxyphenyl)-2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetamide (CID 142272575) is N-(4-dodecoxyphenyl)-2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetamide.
What is the SMILES notation for N-(4-dodecoxyphenyl)-2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetamide?
The canonical SMILES for N-(4-dodecoxyphenyl)-2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetamide is CCCCCCCCCCCCOc1ccc(NC(=O)CO/N=C/c2ccc(F)cc2)cc1.
What is the InChIKey of N-(4-dodecoxyphenyl)-2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetamide?
The InChIKey is DSPZUMRVQVXQOW-XHLNEMQHSA-N. The full InChI is InChI=1S/C27H37FN2O3/c1-2-3-4-5-6-7-8-9-10-11-20-32-26-18-16-25(17-19-26)30-27(31)22-33-29-21-23-12-14-24(28)15-13-23/h12-19,21H,2-11,20,22H2,1H3,(H,30,31)/b29-21+.
What are the key properties of N-(4-dodecoxyphenyl)-2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetamide?
N-(4-dodecoxyphenyl)-2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetamide has a molecular weight of 456.60 g/mol, XLogP of 7.11, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dodecoxyphenyl)-2-[(E)-(4-fluorophenyl)methylideneamino]oxyacetamide is sourced from PubChem (CID 142272575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).