4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid

C20H23FN2O4 — CID 142221150

IUPAC4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid
SMILESN/C(COc1ccc(C(=O)O)cc1)=N\CCCCCOc1ccc(F)cc1
InChIInChI=1S/C20H23FN2O4/c21-16-6-10-17(11-7-16)26-13-3-1-2-12-23-19(22)14-27-18-8-4-15(5-9-18)20(24)25/h4-11H,1-3,12-14H2,(H2,22,23)(H,24,25)
InChIKeyOSLUFFIBFWERKU-UHFFFAOYSA-N
MW374.41 g/mol
LogP3.51
Rot. Bonds11

About 4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid

4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid (PubChem CID 142221150) has the molecular formula C20H23FN2O4 and a molecular weight of 374.41 g/mol. Its IUPAC name is 4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid
PubChem CID142221150
Molecular FormulaC20H23FN2O4
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid
SMILESN/C(COc1ccc(C(=O)O)cc1)=N\CCCCCOc1ccc(F)cc1
InChIInChI=1S/C20H23FN2O4/c21-16-6-10-17(11-7-16)26-13-3-1-2-12-23-19(22)14-27-18-8-4-15(5-9-18)20(24)25/h4-11H,1-3,12-14H2,(H2,22,23)(H,24,25)
InChIKeyOSLUFFIBFWERKU-UHFFFAOYSA-N
XLogP3.51
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoroaniline;4-[8-(2-methylprop-2-enoxy)octoxy]benzoic acid
CID 70364000
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
(2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid
CID 142221174
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
CID 63099439
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
2-[4-(4-fluorophenoxy)butyl]-1-phenylguanidine
CID 110925211
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid
CID 45418727
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
4-(4-fluorophenoxy)butanamide
CID 43244704

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid (CID 142221150) is 4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid is N/C(COc1ccc(C(=O)O)cc1)=N\CCCCCOc1ccc(F)cc1.
What is the InChIKey of 4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid?
The InChIKey is OSLUFFIBFWERKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4/c21-16-6-10-17(11-7-16)26-13-3-1-2-12-23-19(22)14-27-18-8-4-15(5-9-18)20(24)25/h4-11H,1-3,12-14H2,(H2,22,23)(H,24,25).
What are the key properties of 4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid?
4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid has a molecular weight of 374.41 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]benzoic acid is sourced from PubChem (CID 142221150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).