ethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate

C18H16F3NO5S — CID 13094105

IUPACethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16F3NO5S/c1-3-26-17(23)11(2)27-13-5-7-14(8-6-13)28-16-9-4-12(18(19,20)21)10-15(16)22(24)25/h4-11H,3H2,1-2H3
InChIKeyBJPFDEQGUUPFEN-UHFFFAOYSA-N
MW415.39 g/mol
LogP5.10
Rot. Bonds7

About ethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate

ethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate (PubChem CID 13094105) has the molecular formula C18H16F3NO5S and a molecular weight of 415.39 g/mol. Its IUPAC name is ethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate
PubChem CID13094105
Molecular FormulaC18H16F3NO5S
Molecular Weight415.39 g/mol
Exact Mass415.07
IUPAC Nameethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16F3NO5S/c1-3-26-17(23)11(2)27-13-5-7-14(8-6-13)28-16-9-4-12(18(19,20)21)10-15(16)22(24)25/h4-11H,3H2,1-2H3
InChIKeyBJPFDEQGUUPFEN-UHFFFAOYSA-N
XLogP5.10
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.39
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate (CID 13094105) is ethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate?
The InChIKey is BJPFDEQGUUPFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO5S/c1-3-26-17(23)11(2)27-13-5-7-14(8-6-13)28-16-9-4-12(18(19,20)21)10-15(16)22(24)25/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate?
ethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate has a molecular weight of 415.39 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylphenoxy]propanoate is sourced from PubChem (CID 13094105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).