(2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid

C21H27FN2O4 — CID 142221174

IUPAC(2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid
SMILESC=C/C(=C\C=C(/C)OC/C(N)=N/CCCCCOc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C21H27FN2O4/c1-3-17(21(25)26)8-7-16(2)28-15-20(23)24-13-5-4-6-14-27-19-11-9-18(22)10-12-19/h3,7-12H,1,4-6,13-15H2,2H3,(H2,23,24)(H,25,26)/b16-7+,17-8+
InChIKeyJJGMHVMETCMDBR-GDWCLCACSA-N
MW390.46 g/mol
LogP3.85
Rot. Bonds13

About (2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid

(2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid (PubChem CID 142221174) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is (2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid
PubChem CID142221174
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Name(2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid
SMILESC=C/C(=C\C=C(/C)OC/C(N)=N/CCCCCOc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C21H27FN2O4/c1-3-17(21(25)26)8-7-16(2)28-15-20(23)24-13-5-4-6-14-27-19-11-9-18(22)10-12-19/h3,7-12H,1,4-6,13-15H2,2H3,(H2,23,24)(H,25,26)/b16-7+,17-8+
InChIKeyJJGMHVMETCMDBR-GDWCLCACSA-N
XLogP3.85
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid (CID 142221174) is (2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid is C=C/C(=C\C=C(/C)OC/C(N)=N/CCCCCOc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid?
The InChIKey is JJGMHVMETCMDBR-GDWCLCACSA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-3-17(21(25)26)8-7-16(2)28-15-20(23)24-13-5-4-6-14-27-19-11-9-18(22)10-12-19/h3,7-12H,1,4-6,13-15H2,2H3,(H2,23,24)(H,25,26)/b16-7+,17-8+.
What are the key properties of (2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid?
(2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid has a molecular weight of 390.46 g/mol, XLogP of 3.85, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid is sourced from PubChem (CID 142221174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).