2-[4-[C-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]acetic acid

C20H20F3NO4 — CID 74370902

IUPAC2-[4-[C-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]acetic acid
SMILESCCC(=NOCCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C20H20F3NO4/c1-2-18(15-5-9-17(10-6-15)27-13-19(25)26)24-28-12-11-14-3-7-16(8-4-14)20(21,22)23/h3-10H,2,11-13H2,1H3,(H,25,26)
InChIKeyIGZAPHGWPDJJPL-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.54
Rot. Bonds9

About 2-[4-[C-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]acetic acid

2-[4-[C-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]acetic acid (PubChem CID 74370902) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-[4-[C-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[C-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]acetic acid
PubChem CID74370902
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name2-[4-[C-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]acetic acid
SMILESCCC(=NOCCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C20H20F3NO4/c1-2-18(15-5-9-17(10-6-15)27-13-19(25)26)24-28-12-11-14-3-7-16(8-4-14)20(21,22)23/h3-10H,2,11-13H2,1H3,(H,25,26)
InChIKeyIGZAPHGWPDJJPL-UHFFFAOYSA-N
XLogP4.54
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.54
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[C-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[C-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]acetic acid (CID 74370902) is 2-[4-[C-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[C-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[C-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]acetic acid is CCC(=NOCCc1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[C-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]acetic acid?
The InChIKey is IGZAPHGWPDJJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-2-18(15-5-9-17(10-6-15)27-13-19(25)26)24-28-12-11-14-3-7-16(8-4-14)20(21,22)23/h3-10H,2,11-13H2,1H3,(H,25,26).
What are the key properties of 2-[4-[C-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]acetic acid?
2-[4-[C-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]acetic acid has a molecular weight of 395.38 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[C-ethyl-N-[2-[4-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]acetic acid is sourced from PubChem (CID 74370902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).