2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate

C18H16N2O5S — CID 42915895

IUPAC2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OCCOc1ccc(C#N)cc1
InChIInChI=1S/C18H16N2O5S/c1-13(26-17-8-4-15(5-9-17)20(22)23)18(21)25-11-10-24-16-6-2-14(12-19)3-7-16/h2-9,13H,10-11H2,1H3
InChIKeyPZMXCTKUVNJQMM-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.57
Rot. Bonds8

About 2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate

2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate (PubChem CID 42915895) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate
PubChem CID42915895
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OCCOc1ccc(C#N)cc1
InChIInChI=1S/C18H16N2O5S/c1-13(26-17-8-4-15(5-9-17)20(22)23)18(21)25-11-10-24-16-6-2-14(12-19)3-7-16/h2-9,13H,10-11H2,1H3
InChIKeyPZMXCTKUVNJQMM-UHFFFAOYSA-N
XLogP3.57
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenoxy)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 46637984
2-(4-cyanophenoxy)ethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 46806774
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357343
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
CID 122226116
2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate
CID 8984406
5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
CID 102582544
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
2-(4-cyanophenyl)sulfanylpropanoic acid
CID 43188327
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
2-(4-chlorophenoxy)ethyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7977951
2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 30046757

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate (CID 42915895) is 2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)OCCOc1ccc(C#N)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate?
The InChIKey is PZMXCTKUVNJQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-13(26-17-8-4-15(5-9-17)20(22)23)18(21)25-11-10-24-16-6-2-14(12-19)3-7-16/h2-9,13H,10-11H2,1H3.
What are the key properties of 2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate?
2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate has a molecular weight of 372.40 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl 2-(4-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 42915895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).