(E)-2-[1-(4-fluorophenyl)ethylideneamino]-10-(1,3-oxazol-2-yl)-10-oxo-3-propyldec-2-enenitrile

C24H28FN3O2 — CID 146336619

IUPAC(E)-2-[1-(4-fluorophenyl)ethylideneamino]-10-(1,3-oxazol-2-yl)-10-oxo-3-propyldec-2-enenitrile
SMILESCCC/C(CCCCCCC(=O)c1ncco1)=C(C#N)\N=C(/C)c1ccc(F)cc1
InChIInChI=1S/C24H28FN3O2/c1-3-8-20(9-6-4-5-7-10-23(29)24-27-15-16-30-24)22(17-26)28-18(2)19-11-13-21(25)14-12-19/h11-16H,3-10H2,1-2H3/b22-20+,28-18+
InChIKeyHIWPHBZOQXDSQE-PLMQUYSRSA-N
MW409.51 g/mol
LogP6.42
Rot. Bonds12

About (E)-2-[1-(4-fluorophenyl)ethylideneamino]-10-(1,3-oxazol-2-yl)-10-oxo-3-propyldec-2-enenitrile

(E)-2-[1-(4-fluorophenyl)ethylideneamino]-10-(1,3-oxazol-2-yl)-10-oxo-3-propyldec-2-enenitrile (PubChem CID 146336619) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is (E)-2-[1-(4-fluorophenyl)ethylideneamino]-10-(1,3-oxazol-2-yl)-10-oxo-3-propyldec-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[1-(4-fluorophenyl)ethylideneamino]-10-(1,3-oxazol-2-yl)-10-oxo-3-propyldec-2-enenitrile
PubChem CID146336619
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name(E)-2-[1-(4-fluorophenyl)ethylideneamino]-10-(1,3-oxazol-2-yl)-10-oxo-3-propyldec-2-enenitrile
SMILESCCC/C(CCCCCCC(=O)c1ncco1)=C(C#N)\N=C(/C)c1ccc(F)cc1
InChIInChI=1S/C24H28FN3O2/c1-3-8-20(9-6-4-5-7-10-23(29)24-27-15-16-30-24)22(17-26)28-18(2)19-11-13-21(25)14-12-19/h11-16H,3-10H2,1-2H3/b22-20+,28-18+
InChIKeyHIWPHBZOQXDSQE-PLMQUYSRSA-N
XLogP6.42
TPSA79.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[1-(4-fluorophenyl)ethylideneamino]-10-(1,3-oxazol-2-yl)-10-oxo-3-propyldec-2-enenitrile?
The IUPAC name of (E)-2-[1-(4-fluorophenyl)ethylideneamino]-10-(1,3-oxazol-2-yl)-10-oxo-3-propyldec-2-enenitrile (CID 146336619) is (E)-2-[1-(4-fluorophenyl)ethylideneamino]-10-(1,3-oxazol-2-yl)-10-oxo-3-propyldec-2-enenitrile.
What is the SMILES notation for (E)-2-[1-(4-fluorophenyl)ethylideneamino]-10-(1,3-oxazol-2-yl)-10-oxo-3-propyldec-2-enenitrile?
The canonical SMILES for (E)-2-[1-(4-fluorophenyl)ethylideneamino]-10-(1,3-oxazol-2-yl)-10-oxo-3-propyldec-2-enenitrile is CCC/C(CCCCCCC(=O)c1ncco1)=C(C#N)\N=C(/C)c1ccc(F)cc1.
What is the InChIKey of (E)-2-[1-(4-fluorophenyl)ethylideneamino]-10-(1,3-oxazol-2-yl)-10-oxo-3-propyldec-2-enenitrile?
The InChIKey is HIWPHBZOQXDSQE-PLMQUYSRSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-3-8-20(9-6-4-5-7-10-23(29)24-27-15-16-30-24)22(17-26)28-18(2)19-11-13-21(25)14-12-19/h11-16H,3-10H2,1-2H3/b22-20+,28-18+.
What are the key properties of (E)-2-[1-(4-fluorophenyl)ethylideneamino]-10-(1,3-oxazol-2-yl)-10-oxo-3-propyldec-2-enenitrile?
(E)-2-[1-(4-fluorophenyl)ethylideneamino]-10-(1,3-oxazol-2-yl)-10-oxo-3-propyldec-2-enenitrile has a molecular weight of 409.51 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[1-(4-fluorophenyl)ethylideneamino]-10-(1,3-oxazol-2-yl)-10-oxo-3-propyldec-2-enenitrile is sourced from PubChem (CID 146336619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).