2-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,5-dien-1-yl]oxyacetic acid

C18H18F3NO4 — CID 156779133

IUPAC2-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,5-dien-1-yl]oxyacetic acid
SMILESO=C(O)COC1=CC/C(=N\CCOCc2cccc(C(F)(F)F)c2)C=C1
InChIInChI=1S/C18H18F3NO4/c19-18(20,21)14-3-1-2-13(10-14)11-25-9-8-22-15-4-6-16(7-5-15)26-12-17(23)24/h1-4,6-7,10H,5,8-9,11-12H2,(H,23,24)/b22-15-
InChIKeySYMQPUCLFHIMIC-JCMHNJIXSA-N
MW369.34 g/mol
LogP3.61
Rot. Bonds8

About 2-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,5-dien-1-yl]oxyacetic acid

2-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,5-dien-1-yl]oxyacetic acid (PubChem CID 156779133) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,5-dien-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,5-dien-1-yl]oxyacetic acid
PubChem CID156779133
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Name2-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,5-dien-1-yl]oxyacetic acid
SMILESO=C(O)COC1=CC/C(=N\CCOCc2cccc(C(F)(F)F)c2)C=C1
InChIInChI=1S/C18H18F3NO4/c19-18(20,21)14-3-1-2-13(10-14)11-25-9-8-22-15-4-6-16(7-5-15)26-12-17(23)24/h1-4,6-7,10H,5,8-9,11-12H2,(H,23,24)/b22-15-
InChIKeySYMQPUCLFHIMIC-JCMHNJIXSA-N
XLogP3.61
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.61
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,5-dien-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,5-dien-1-yl]oxyacetic acid (CID 156779133) is 2-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,5-dien-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,5-dien-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,5-dien-1-yl]oxyacetic acid is O=C(O)COC1=CC/C(=N\CCOCc2cccc(C(F)(F)F)c2)C=C1.
What is the InChIKey of 2-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,5-dien-1-yl]oxyacetic acid?
The InChIKey is SYMQPUCLFHIMIC-JCMHNJIXSA-N. The full InChI is InChI=1S/C18H18F3NO4/c19-18(20,21)14-3-1-2-13(10-14)11-25-9-8-22-15-4-6-16(7-5-15)26-12-17(23)24/h1-4,6-7,10H,5,8-9,11-12H2,(H,23,24)/b22-15-.
What are the key properties of 2-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,5-dien-1-yl]oxyacetic acid?
2-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,5-dien-1-yl]oxyacetic acid has a molecular weight of 369.34 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethylimino]cyclohexa-1,5-dien-1-yl]oxyacetic acid is sourced from PubChem (CID 156779133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).