2-[(E)-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxyacetic acid

C17H13ClF3NO4 — CID 14371371

IUPAC2-[(E)-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C17H13ClF3NO4/c1-10(22-25-9-16(23)24)11-3-2-4-13(7-11)26-15-6-5-12(8-14(15)18)17(19,20)21/h2-8H,9H2,1H3,(H,23,24)/b22-10+
InChIKeyJWLSTRBMLRZSQX-LSHDLFTRSA-N
MW387.74 g/mol
LogP4.98
Rot. Bonds6

About 2-[(E)-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxyacetic acid

2-[(E)-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxyacetic acid (PubChem CID 14371371) has the molecular formula C17H13ClF3NO4 and a molecular weight of 387.74 g/mol. Its IUPAC name is 2-[(E)-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxyacetic acid
PubChem CID14371371
Molecular FormulaC17H13ClF3NO4
Molecular Weight387.74 g/mol
Exact Mass387.05
IUPAC Name2-[(E)-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C17H13ClF3NO4/c1-10(22-25-9-16(23)24)11-3-2-4-13(7-11)26-15-6-5-12(8-14(15)18)17(19,20)21/h2-8H,9H2,1H3,(H,23,24)/b22-10+
InChIKeyJWLSTRBMLRZSQX-LSHDLFTRSA-N
XLogP4.98
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.74
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxyacetic acid (CID 14371371) is 2-[(E)-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxyacetic acid is C/C(=N\OCC(=O)O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 2-[(E)-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxyacetic acid?
The InChIKey is JWLSTRBMLRZSQX-LSHDLFTRSA-N. The full InChI is InChI=1S/C17H13ClF3NO4/c1-10(22-25-9-16(23)24)11-3-2-4-13(7-11)26-15-6-5-12(8-14(15)18)17(19,20)21/h2-8H,9H2,1H3,(H,23,24)/b22-10+.
What are the key properties of 2-[(E)-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxyacetic acid?
2-[(E)-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxyacetic acid has a molecular weight of 387.74 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]ethylideneamino]oxyacetic acid is sourced from PubChem (CID 14371371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).