(Z,2E)-6-N-[(Z)-but-2-en-2-yl]-2-ethylidene-1-(4-fluorophenyl)-3-N-methylhept-4-ene-1,3,6-triimine

C20H24FN3 — CID 126607490

IUPAC(Z,2E)-6-N-[(Z)-but-2-en-2-yl]-2-ethylidene-1-(4-fluorophenyl)-3-N-methylhept-4-ene-1,3,6-triimine
SMILES[H]/N=C(C(=C\C)C(/C=C\C(C)=N\C(C)=C/C)=N\C)\c1ccc(F)cc1
InChIInChI=1S/C20H24FN3/c1-6-14(3)24-15(4)8-13-19(23-5)18(7-2)20(22)16-9-11-17(21)12-10-16/h6-13,22H,1-5H3/b13-8-,14-6-,18-7-,22-20+,23-19-,24-15+
InChIKeyCGUGMAFCMHARDZ-PJMWPLJPSA-N
MW325.43 g/mol
LogP5.15
Rot. Bonds6

About (Z,2E)-6-N-[(Z)-but-2-en-2-yl]-2-ethylidene-1-(4-fluorophenyl)-3-N-methylhept-4-ene-1,3,6-triimine

(Z,2E)-6-N-[(Z)-but-2-en-2-yl]-2-ethylidene-1-(4-fluorophenyl)-3-N-methylhept-4-ene-1,3,6-triimine (PubChem CID 126607490) has the molecular formula C20H24FN3 and a molecular weight of 325.43 g/mol. Its IUPAC name is (Z,2E)-6-N-[(Z)-but-2-en-2-yl]-2-ethylidene-1-(4-fluorophenyl)-3-N-methylhept-4-ene-1,3,6-triimine.

Molecular Properties

Compound Name(Z,2E)-6-N-[(Z)-but-2-en-2-yl]-2-ethylidene-1-(4-fluorophenyl)-3-N-methylhept-4-ene-1,3,6-triimine
PubChem CID126607490
Molecular FormulaC20H24FN3
Molecular Weight325.43 g/mol
Exact Mass325.20
IUPAC Name(Z,2E)-6-N-[(Z)-but-2-en-2-yl]-2-ethylidene-1-(4-fluorophenyl)-3-N-methylhept-4-ene-1,3,6-triimine
SMILES[H]/N=C(C(=C\C)C(/C=C\C(C)=N\C(C)=C/C)=N\C)\c1ccc(F)cc1
InChIInChI=1S/C20H24FN3/c1-6-14(3)24-15(4)8-13-19(23-5)18(7-2)20(22)16-9-11-17(21)12-10-16/h6-13,22H,1-5H3/b13-8-,14-6-,18-7-,22-20+,23-19-,24-15+
InChIKeyCGUGMAFCMHARDZ-PJMWPLJPSA-N
XLogP5.15
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.43
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-6-N-[(Z)-but-2-en-2-yl]-2-ethylidene-1-(4-fluorophenyl)-3-N-methylhept-4-ene-1,3,6-triimine?
The IUPAC name of (Z,2E)-6-N-[(Z)-but-2-en-2-yl]-2-ethylidene-1-(4-fluorophenyl)-3-N-methylhept-4-ene-1,3,6-triimine (CID 126607490) is (Z,2E)-6-N-[(Z)-but-2-en-2-yl]-2-ethylidene-1-(4-fluorophenyl)-3-N-methylhept-4-ene-1,3,6-triimine.
What is the SMILES notation for (Z,2E)-6-N-[(Z)-but-2-en-2-yl]-2-ethylidene-1-(4-fluorophenyl)-3-N-methylhept-4-ene-1,3,6-triimine?
The canonical SMILES for (Z,2E)-6-N-[(Z)-but-2-en-2-yl]-2-ethylidene-1-(4-fluorophenyl)-3-N-methylhept-4-ene-1,3,6-triimine is [H]/N=C(C(=C\C)C(/C=C\C(C)=N\C(C)=C/C)=N\C)\c1ccc(F)cc1.
What is the InChIKey of (Z,2E)-6-N-[(Z)-but-2-en-2-yl]-2-ethylidene-1-(4-fluorophenyl)-3-N-methylhept-4-ene-1,3,6-triimine?
The InChIKey is CGUGMAFCMHARDZ-PJMWPLJPSA-N. The full InChI is InChI=1S/C20H24FN3/c1-6-14(3)24-15(4)8-13-19(23-5)18(7-2)20(22)16-9-11-17(21)12-10-16/h6-13,22H,1-5H3/b13-8-,14-6-,18-7-,22-20+,23-19-,24-15+.
What are the key properties of (Z,2E)-6-N-[(Z)-but-2-en-2-yl]-2-ethylidene-1-(4-fluorophenyl)-3-N-methylhept-4-ene-1,3,6-triimine?
(Z,2E)-6-N-[(Z)-but-2-en-2-yl]-2-ethylidene-1-(4-fluorophenyl)-3-N-methylhept-4-ene-1,3,6-triimine has a molecular weight of 325.43 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-6-N-[(Z)-but-2-en-2-yl]-2-ethylidene-1-(4-fluorophenyl)-3-N-methylhept-4-ene-1,3,6-triimine is sourced from PubChem (CID 126607490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).