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

C18H16F3NO3 — CID 24950429

IUPAC2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C18H16F3NO3/c1-12(15-6-2-13(3-7-15)10-17(23)24)22-25-11-14-4-8-16(9-5-14)18(19,20)21/h2-9H,10-11H2,1H3,(H,23,24)/b22-12+
InChIKeyHQKOUCJLKXXZJU-WSDLNYQXSA-N
MW351.32 g/mol
LogP4.27
Rot. Bonds6

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

2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid (PubChem CID 24950429) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid
PubChem CID24950429
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C18H16F3NO3/c1-12(15-6-2-13(3-7-15)10-17(23)24)22-25-11-14-4-8-16(9-5-14)18(19,20)21/h2-9H,10-11H2,1H3,(H,23,24)/b22-12+
InChIKeyHQKOUCJLKXXZJU-WSDLNYQXSA-N
XLogP4.27
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.27
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'}

Analyze 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid 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 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid (CID 24950429) is 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid is C/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid?
The InChIKey is HQKOUCJLKXXZJU-WSDLNYQXSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-12(15-6-2-13(3-7-15)10-17(23)24)22-25-11-14-4-8-16(9-5-14)18(19,20)21/h2-9H,10-11H2,1H3,(H,23,24)/b22-12+.
What are the key properties of 2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid?
2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]acetic acid has a molecular weight of 351.32 g/mol, XLogP of 4.27, 6 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]acetic acid is sourced from PubChem (CID 24950429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).