(3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine

C25H29ClFNO — CID 145145069

IUPAC(3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine
SMILESC#CC(=C\C(Cl)=C/C)/C(C=C)=C/C.C/C=C(/COc1ccc(F)cc1)N=C(C)C
InChIInChI=1S/C13H16FNO.C12H13Cl/c1-4-12(15-10(2)3)9-16-13-7-5-11(14)6-8-13;1-5-10(6-2)11(7-3)9-12(13)8-4/h4-8H,9H2,1-3H3;3,5-6,8-9H,1H2,2,4H3/b12-4-;10-6+,11-9+,12-8+
InChIKeyHYJQYWDZMDITPX-JZXFMYESSA-N
MW413.96 g/mol
LogP7.41
Rot. Bonds7

About (3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine

(3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine (PubChem CID 145145069) has the molecular formula C25H29ClFNO and a molecular weight of 413.96 g/mol. Its IUPAC name is (3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine.

Molecular Properties

Compound Name(3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine
PubChem CID145145069
Molecular FormulaC25H29ClFNO
Molecular Weight413.96 g/mol
Exact Mass413.19
IUPAC Name(3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine
SMILESC#CC(=C\C(Cl)=C/C)/C(C=C)=C/C.C/C=C(/COc1ccc(F)cc1)N=C(C)C
InChIInChI=1S/C13H16FNO.C12H13Cl/c1-4-12(15-10(2)3)9-16-13-7-5-11(14)6-8-13;1-5-10(6-2)11(7-3)9-12(13)8-4/h4-8H,9H2,1-3H3;3,5-6,8-9H,1H2,2,4H3/b12-4-;10-6+,11-9+,12-8+
InChIKeyHYJQYWDZMDITPX-JZXFMYESSA-N
XLogP7.41
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.96
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine with MolForge

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Related Compounds

N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine
CID 145145018
(3Z)-3-[3-(4-fluorophenoxy)propyl]-N,4-dimethylhexa-3,5-dien-2-imine
CID 145018564
(2E,4E)-5-[2-amino-2-[5-(4-fluorophenoxy)pentylimino]ethoxy]-2-ethenylhexa-2,4-dienoic acid
CID 142221174
(Z)-5-(4-fluorophenoxy)-4-iodopent-3-en-2-one
CID 11347743
N-[(4-fluorophenyl)methylideneamino]-1-(4-prop-2-enoxyphenyl)methanimine
CID 54289846
2-[4-[(Z)-[(4-fluorophenyl)hydrazinylidene]methyl]phenoxy]acetate
CID 9076234
1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 110817306
methyl 2-(4-fluorophenoxy)acetate
CID 580550
2-(4-fluorophenoxy)-N-(2-methoxyethoxy)acetamide
CID 79676788
methyl 2-[4-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 94833156
ethane;N'-[3-(4-fluorophenoxy)propyl]ethanimidamide
CID 145335762
[4-[(2Z)-2-(methylideneamino)penta-2,4-dienoxy]phenyl]methoxy thiohypoiodite
CID 162378371

Frequently Asked Questions

What is the IUPAC name of (3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine?
The IUPAC name of (3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine (CID 145145069) is (3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine.
What is the SMILES notation for (3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine?
The canonical SMILES for (3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine is C#CC(=C\C(Cl)=C/C)/C(C=C)=C/C.C/C=C(/COc1ccc(F)cc1)N=C(C)C.
What is the InChIKey of (3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine?
The InChIKey is HYJQYWDZMDITPX-JZXFMYESSA-N. The full InChI is InChI=1S/C13H16FNO.C12H13Cl/c1-4-12(15-10(2)3)9-16-13-7-5-11(14)6-8-13;1-5-10(6-2)11(7-3)9-12(13)8-4/h4-8H,9H2,1-3H3;3,5-6,8-9H,1H2,2,4H3/b12-4-;10-6+,11-9+,12-8+.
What are the key properties of (3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine?
(3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine has a molecular weight of 413.96 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E,6E)-6-chloro-3-ethylidene-4-ethynylocta-1,4,6-triene;N-[(Z)-1-(4-fluorophenoxy)but-2-en-2-yl]propan-2-imine is sourced from PubChem (CID 145145069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).