4-[(2Z,4E,6E)-5-ethoxy-2-(4-fluoro-2-propoxyphenyl)deca-2,4,6-trien-3-yl]-2-methanimidoylaniline

C28H35FN2O2 — CID 118448048

IUPAC4-[(2Z,4E,6E)-5-ethoxy-2-(4-fluoro-2-propoxyphenyl)deca-2,4,6-trien-3-yl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(C(/C=C(\C=C\CCC)OCC)=C(/C)c2ccc(F)cc2OCCC)ccc1N
InChIInChI=1S/C28H35FN2O2/c1-5-8-9-10-24(32-7-3)18-26(21-11-14-27(31)22(16-21)19-30)20(4)25-13-12-23(29)17-28(25)33-15-6-2/h9-14,16-19,30H,5-8,15,31H2,1-4H3/b10-9+,24-18+,26-20-,30-19+
InChIKeyAONCWAQIDWDFFH-PXVVOCPOSA-N
MW450.60 g/mol
LogP7.40
Rot. Bonds12

About 4-[(2Z,4E,6E)-5-ethoxy-2-(4-fluoro-2-propoxyphenyl)deca-2,4,6-trien-3-yl]-2-methanimidoylaniline

4-[(2Z,4E,6E)-5-ethoxy-2-(4-fluoro-2-propoxyphenyl)deca-2,4,6-trien-3-yl]-2-methanimidoylaniline (PubChem CID 118448048) has the molecular formula C28H35FN2O2 and a molecular weight of 450.60 g/mol. Its IUPAC name is 4-[(2Z,4E,6E)-5-ethoxy-2-(4-fluoro-2-propoxyphenyl)deca-2,4,6-trien-3-yl]-2-methanimidoylaniline.

Molecular Properties

Compound Name4-[(2Z,4E,6E)-5-ethoxy-2-(4-fluoro-2-propoxyphenyl)deca-2,4,6-trien-3-yl]-2-methanimidoylaniline
PubChem CID118448048
Molecular FormulaC28H35FN2O2
Molecular Weight450.60 g/mol
Exact Mass450.27
IUPAC Name4-[(2Z,4E,6E)-5-ethoxy-2-(4-fluoro-2-propoxyphenyl)deca-2,4,6-trien-3-yl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(C(/C=C(\C=C\CCC)OCC)=C(/C)c2ccc(F)cc2OCCC)ccc1N
InChIInChI=1S/C28H35FN2O2/c1-5-8-9-10-24(32-7-3)18-26(21-11-14-27(31)22(16-21)19-30)20(4)25-13-12-23(29)17-28(25)33-15-6-2/h9-14,16-19,30H,5-8,15,31H2,1-4H3/b10-9+,24-18+,26-20-,30-19+
InChIKeyAONCWAQIDWDFFH-PXVVOCPOSA-N
XLogP7.40
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z,4E,6E)-5-ethoxy-2-(4-fluoro-2-propoxyphenyl)deca-2,4,6-trien-3-yl]-2-methanimidoylaniline?
The IUPAC name of 4-[(2Z,4E,6E)-5-ethoxy-2-(4-fluoro-2-propoxyphenyl)deca-2,4,6-trien-3-yl]-2-methanimidoylaniline (CID 118448048) is 4-[(2Z,4E,6E)-5-ethoxy-2-(4-fluoro-2-propoxyphenyl)deca-2,4,6-trien-3-yl]-2-methanimidoylaniline.
What is the SMILES notation for 4-[(2Z,4E,6E)-5-ethoxy-2-(4-fluoro-2-propoxyphenyl)deca-2,4,6-trien-3-yl]-2-methanimidoylaniline?
The canonical SMILES for 4-[(2Z,4E,6E)-5-ethoxy-2-(4-fluoro-2-propoxyphenyl)deca-2,4,6-trien-3-yl]-2-methanimidoylaniline is [H]/N=C/c1cc(C(/C=C(\C=C\CCC)OCC)=C(/C)c2ccc(F)cc2OCCC)ccc1N.
What is the InChIKey of 4-[(2Z,4E,6E)-5-ethoxy-2-(4-fluoro-2-propoxyphenyl)deca-2,4,6-trien-3-yl]-2-methanimidoylaniline?
The InChIKey is AONCWAQIDWDFFH-PXVVOCPOSA-N. The full InChI is InChI=1S/C28H35FN2O2/c1-5-8-9-10-24(32-7-3)18-26(21-11-14-27(31)22(16-21)19-30)20(4)25-13-12-23(29)17-28(25)33-15-6-2/h9-14,16-19,30H,5-8,15,31H2,1-4H3/b10-9+,24-18+,26-20-,30-19+.
What are the key properties of 4-[(2Z,4E,6E)-5-ethoxy-2-(4-fluoro-2-propoxyphenyl)deca-2,4,6-trien-3-yl]-2-methanimidoylaniline?
4-[(2Z,4E,6E)-5-ethoxy-2-(4-fluoro-2-propoxyphenyl)deca-2,4,6-trien-3-yl]-2-methanimidoylaniline has a molecular weight of 450.60 g/mol, XLogP of 7.40, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z,4E,6E)-5-ethoxy-2-(4-fluoro-2-propoxyphenyl)deca-2,4,6-trien-3-yl]-2-methanimidoylaniline is sourced from PubChem (CID 118448048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).