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

C17H18FNO4 — CID 156779143

IUPAC2-[5-[2-[(4-fluorophenyl)methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]oxyacetic acid
SMILESO=C(O)COC1=CC=C/C(=N\CCOCc2ccc(F)cc2)C1
InChIInChI=1S/C17H18FNO4/c18-14-6-4-13(5-7-14)11-22-9-8-19-15-2-1-3-16(10-15)23-12-17(20)21/h1-7H,8-12H2,(H,20,21)/b19-15+
InChIKeyICKVPUKNSFYLFO-XDJHFCHBSA-N
MW319.33 g/mol
LogP2.73
Rot. Bonds8

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

2-[5-[2-[(4-fluorophenyl)methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]oxyacetic acid (PubChem CID 156779143) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[5-[2-[(4-fluorophenyl)methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-[2-[(4-fluorophenyl)methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]oxyacetic acid
PubChem CID156779143
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name2-[5-[2-[(4-fluorophenyl)methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]oxyacetic acid
SMILESO=C(O)COC1=CC=C/C(=N\CCOCc2ccc(F)cc2)C1
InChIInChI=1S/C17H18FNO4/c18-14-6-4-13(5-7-14)11-22-9-8-19-15-2-1-3-16(10-15)23-12-17(20)21/h1-7H,8-12H2,(H,20,21)/b19-15+
InChIKeyICKVPUKNSFYLFO-XDJHFCHBSA-N
XLogP2.73
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.73
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-[5-[2-[(4-fluorophenyl)methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]oxyacetic acid?
The IUPAC name of 2-[5-[2-[(4-fluorophenyl)methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]oxyacetic acid (CID 156779143) is 2-[5-[2-[(4-fluorophenyl)methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-[2-[(4-fluorophenyl)methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]oxyacetic acid?
The canonical SMILES for 2-[5-[2-[(4-fluorophenyl)methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]oxyacetic acid is O=C(O)COC1=CC=C/C(=N\CCOCc2ccc(F)cc2)C1.
What is the InChIKey of 2-[5-[2-[(4-fluorophenyl)methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]oxyacetic acid?
The InChIKey is ICKVPUKNSFYLFO-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H18FNO4/c18-14-6-4-13(5-7-14)11-22-9-8-19-15-2-1-3-16(10-15)23-12-17(20)21/h1-7H,8-12H2,(H,20,21)/b19-15+.
What are the key properties of 2-[5-[2-[(4-fluorophenyl)methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]oxyacetic acid?
2-[5-[2-[(4-fluorophenyl)methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]oxyacetic acid has a molecular weight of 319.33 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(4-fluorophenyl)methoxy]ethylimino]cyclohexa-1,3-dien-1-yl]oxyacetic acid is sourced from PubChem (CID 156779143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).