[2-[3-(4-fluorophenoxy)-3-oxopropyl]-4-methoxyphenyl]azaniumylideneazanide

C16H15FN2O3 — CID 162451402

IUPAC[2-[3-(4-fluorophenoxy)-3-oxopropyl]-4-methoxyphenyl]azaniumylideneazanide
SMILESCOc1ccc([NH+]=[N-])c(CCC(=O)Oc2ccc(F)cc2)c1
InChIInChI=1S/C16H15FN2O3/c1-21-14-7-8-15(19-18)11(10-14)2-9-16(20)22-13-5-3-12(17)4-6-13/h3-8,10,19H,2,9H2,1H3
InChIKeyXEFVCBHGLRZLGK-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.11
Rot. Bonds6

About [2-[3-(4-fluorophenoxy)-3-oxopropyl]-4-methoxyphenyl]azaniumylideneazanide

[2-[3-(4-fluorophenoxy)-3-oxopropyl]-4-methoxyphenyl]azaniumylideneazanide (PubChem CID 162451402) has the molecular formula C16H15FN2O3 and a molecular weight of 302.31 g/mol. Its IUPAC name is [2-[3-(4-fluorophenoxy)-3-oxopropyl]-4-methoxyphenyl]azaniumylideneazanide.

Molecular Properties

Compound Name[2-[3-(4-fluorophenoxy)-3-oxopropyl]-4-methoxyphenyl]azaniumylideneazanide
PubChem CID162451402
Molecular FormulaC16H15FN2O3
Molecular Weight302.31 g/mol
Exact Mass302.11
IUPAC Name[2-[3-(4-fluorophenoxy)-3-oxopropyl]-4-methoxyphenyl]azaniumylideneazanide
SMILESCOc1ccc([NH+]=[N-])c(CCC(=O)Oc2ccc(F)cc2)c1
InChIInChI=1S/C16H15FN2O3/c1-21-14-7-8-15(19-18)11(10-14)2-9-16(20)22-13-5-3-12(17)4-6-13/h3-8,10,19H,2,9H2,1H3
InChIKeyXEFVCBHGLRZLGK-UHFFFAOYSA-N
XLogP2.11
TPSA71.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592484
(4-fluorophenyl) 3-(4-methylphenyl)propanoate
CID 19220615
(4-fluorophenyl) 3-phenylpropanoate
CID 562084
(2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate
CID 135369086
3-(2-fluoro-5-methoxyphenyl)propanoic acid
CID 83402634
(4-fluorophenyl) 3-(2-nitrophenyl)propanoate
CID 156509085
(4-methylphenyl) 3-(3-methoxyphenyl)propanoate
CID 78829897
bis(4-methoxyphenyl) octanedioate
CID 89115465
N'-[2-(2,5-dimethoxyphenyl)acetyl]-2-(4-fluorophenyl)acetohydrazide
CID 78822007
3-(2,5-dimethoxyphenyl)propanoyl chloride
CID 121219721
(4-ethylphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221076
methyl 3-(2-formyl-4-methoxyphenyl)propanoate
CID 87139942

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-fluorophenoxy)-3-oxopropyl]-4-methoxyphenyl]azaniumylideneazanide?
The IUPAC name of [2-[3-(4-fluorophenoxy)-3-oxopropyl]-4-methoxyphenyl]azaniumylideneazanide (CID 162451402) is [2-[3-(4-fluorophenoxy)-3-oxopropyl]-4-methoxyphenyl]azaniumylideneazanide.
What is the SMILES notation for [2-[3-(4-fluorophenoxy)-3-oxopropyl]-4-methoxyphenyl]azaniumylideneazanide?
The canonical SMILES for [2-[3-(4-fluorophenoxy)-3-oxopropyl]-4-methoxyphenyl]azaniumylideneazanide is COc1ccc([NH+]=[N-])c(CCC(=O)Oc2ccc(F)cc2)c1.
What is the InChIKey of [2-[3-(4-fluorophenoxy)-3-oxopropyl]-4-methoxyphenyl]azaniumylideneazanide?
The InChIKey is XEFVCBHGLRZLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3/c1-21-14-7-8-15(19-18)11(10-14)2-9-16(20)22-13-5-3-12(17)4-6-13/h3-8,10,19H,2,9H2,1H3.
What are the key properties of [2-[3-(4-fluorophenoxy)-3-oxopropyl]-4-methoxyphenyl]azaniumylideneazanide?
[2-[3-(4-fluorophenoxy)-3-oxopropyl]-4-methoxyphenyl]azaniumylideneazanide has a molecular weight of 302.31 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-fluorophenoxy)-3-oxopropyl]-4-methoxyphenyl]azaniumylideneazanide is sourced from PubChem (CID 162451402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).