N-[(1E,4Z)-1-(4-fluorophenyl)-2-methyl-3-methylidene-5-(propan-2-ylideneamino)penta-1,4-dienyl]-N'-(8-methylnon-8-en-4-yl)ethanimidamide

C28H40FN3 — CID 143376630

IUPACN-[(1E,4Z)-1-(4-fluorophenyl)-2-methyl-3-methylidene-5-(propan-2-ylideneamino)penta-1,4-dienyl]-N'-(8-methylnon-8-en-4-yl)ethanimidamide
SMILESC=C(C)CCCC(CCC)/N=C(\C)N/C(=C(\C)C(=C)/C=C\N=C(C)C)c1ccc(F)cc1
InChIInChI=1S/C28H40FN3/c1-9-11-27(13-10-12-20(2)3)31-24(8)32-28(25-14-16-26(29)17-15-25)23(7)22(6)18-19-30-21(4)5/h14-19,27H,2,6,9-13H2,1,3-5,7-8H3,(H,31,32)/b19-18-,28-23+
InChIKeyDYTVZERFTJVHQW-FYKQIJJCSA-N
MW437.65 g/mol
LogP8.03
Rot. Bonds12

About N-[(1E,4Z)-1-(4-fluorophenyl)-2-methyl-3-methylidene-5-(propan-2-ylideneamino)penta-1,4-dienyl]-N'-(8-methylnon-8-en-4-yl)ethanimidamide

N-[(1E,4Z)-1-(4-fluorophenyl)-2-methyl-3-methylidene-5-(propan-2-ylideneamino)penta-1,4-dienyl]-N'-(8-methylnon-8-en-4-yl)ethanimidamide (PubChem CID 143376630) has the molecular formula C28H40FN3 and a molecular weight of 437.65 g/mol. Its IUPAC name is N-[(1E,4Z)-1-(4-fluorophenyl)-2-methyl-3-methylidene-5-(propan-2-ylideneamino)penta-1,4-dienyl]-N'-(8-methylnon-8-en-4-yl)ethanimidamide.

Molecular Properties

Compound NameN-[(1E,4Z)-1-(4-fluorophenyl)-2-methyl-3-methylidene-5-(propan-2-ylideneamino)penta-1,4-dienyl]-N'-(8-methylnon-8-en-4-yl)ethanimidamide
PubChem CID143376630
Molecular FormulaC28H40FN3
Molecular Weight437.65 g/mol
Exact Mass437.32
IUPAC NameN-[(1E,4Z)-1-(4-fluorophenyl)-2-methyl-3-methylidene-5-(propan-2-ylideneamino)penta-1,4-dienyl]-N'-(8-methylnon-8-en-4-yl)ethanimidamide
SMILESC=C(C)CCCC(CCC)/N=C(\C)N/C(=C(\C)C(=C)/C=C\N=C(C)C)c1ccc(F)cc1
InChIInChI=1S/C28H40FN3/c1-9-11-27(13-10-12-20(2)3)31-24(8)32-28(25-14-16-26(29)17-15-25)23(7)22(6)18-19-30-21(4)5/h14-19,27H,2,6,9-13H2,1,3-5,7-8H3,(H,31,32)/b19-18-,28-23+
InChIKeyDYTVZERFTJVHQW-FYKQIJJCSA-N
XLogP8.03
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.65
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,4Z)-1-(4-fluorophenyl)-2-methyl-3-methylidene-5-(propan-2-ylideneamino)penta-1,4-dienyl]-N'-(8-methylnon-8-en-4-yl)ethanimidamide?
The IUPAC name of N-[(1E,4Z)-1-(4-fluorophenyl)-2-methyl-3-methylidene-5-(propan-2-ylideneamino)penta-1,4-dienyl]-N'-(8-methylnon-8-en-4-yl)ethanimidamide (CID 143376630) is N-[(1E,4Z)-1-(4-fluorophenyl)-2-methyl-3-methylidene-5-(propan-2-ylideneamino)penta-1,4-dienyl]-N'-(8-methylnon-8-en-4-yl)ethanimidamide.
What is the SMILES notation for N-[(1E,4Z)-1-(4-fluorophenyl)-2-methyl-3-methylidene-5-(propan-2-ylideneamino)penta-1,4-dienyl]-N'-(8-methylnon-8-en-4-yl)ethanimidamide?
The canonical SMILES for N-[(1E,4Z)-1-(4-fluorophenyl)-2-methyl-3-methylidene-5-(propan-2-ylideneamino)penta-1,4-dienyl]-N'-(8-methylnon-8-en-4-yl)ethanimidamide is C=C(C)CCCC(CCC)/N=C(\C)N/C(=C(\C)C(=C)/C=C\N=C(C)C)c1ccc(F)cc1.
What is the InChIKey of N-[(1E,4Z)-1-(4-fluorophenyl)-2-methyl-3-methylidene-5-(propan-2-ylideneamino)penta-1,4-dienyl]-N'-(8-methylnon-8-en-4-yl)ethanimidamide?
The InChIKey is DYTVZERFTJVHQW-FYKQIJJCSA-N. The full InChI is InChI=1S/C28H40FN3/c1-9-11-27(13-10-12-20(2)3)31-24(8)32-28(25-14-16-26(29)17-15-25)23(7)22(6)18-19-30-21(4)5/h14-19,27H,2,6,9-13H2,1,3-5,7-8H3,(H,31,32)/b19-18-,28-23+.
What are the key properties of N-[(1E,4Z)-1-(4-fluorophenyl)-2-methyl-3-methylidene-5-(propan-2-ylideneamino)penta-1,4-dienyl]-N'-(8-methylnon-8-en-4-yl)ethanimidamide?
N-[(1E,4Z)-1-(4-fluorophenyl)-2-methyl-3-methylidene-5-(propan-2-ylideneamino)penta-1,4-dienyl]-N'-(8-methylnon-8-en-4-yl)ethanimidamide has a molecular weight of 437.65 g/mol, XLogP of 8.03, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,4Z)-1-(4-fluorophenyl)-2-methyl-3-methylidene-5-(propan-2-ylideneamino)penta-1,4-dienyl]-N'-(8-methylnon-8-en-4-yl)ethanimidamide is sourced from PubChem (CID 143376630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).