2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]butanoic acid

C20H20F3NO3 — CID 87718315

IUPAC2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H20F3NO3/c1-3-18(19(25)26)16-8-6-15(7-9-16)13(2)24-27-12-14-4-10-17(11-5-14)20(21,22)23/h4-11,18H,3,12H2,1-2H3,(H,25,26)/b24-13+
InChIKeyAENKCSVTGGXPSO-ZMOGYAJESA-N
MW379.38 g/mol
LogP5.22
Rot. Bonds7

About 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]butanoic acid

2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]butanoic acid (PubChem CID 87718315) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]butanoic acid
PubChem CID87718315
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H20F3NO3/c1-3-18(19(25)26)16-8-6-15(7-9-16)13(2)24-27-12-14-4-10-17(11-5-14)20(21,22)23/h4-11,18H,3,12H2,1-2H3,(H,25,26)/b24-13+
InChIKeyAENKCSVTGGXPSO-ZMOGYAJESA-N
XLogP5.22
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.38
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]butanoic acid?
The IUPAC name of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]butanoic acid (CID 87718315) is 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]butanoic acid.
What is the SMILES notation for 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]butanoic acid?
The canonical SMILES for 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]butanoic acid is CCC(C(=O)O)c1ccc(/C(C)=N/OCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]butanoic acid?
The InChIKey is AENKCSVTGGXPSO-ZMOGYAJESA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-3-18(19(25)26)16-8-6-15(7-9-16)13(2)24-27-12-14-4-10-17(11-5-14)20(21,22)23/h4-11,18H,3,12H2,1-2H3,(H,25,26)/b24-13+.
What are the key properties of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]butanoic acid?
2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]butanoic acid has a molecular weight of 379.38 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]butanoic acid is sourced from PubChem (CID 87718315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).