[(E)-1-(2-prop-2-enylphenyl)ethylideneamino] 2,3,4,5,6-pentafluorobenzoate

C18H12F5NO2 — CID 11314671

IUPAC[(E)-1-(2-prop-2-enylphenyl)ethylideneamino] 2,3,4,5,6-pentafluorobenzoate
SMILESC=CCc1ccccc1/C(C)=N/OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H12F5NO2/c1-3-6-10-7-4-5-8-11(10)9(2)24-26-18(25)12-13(19)15(21)17(23)16(22)14(12)20/h3-5,7-8H,1,6H2,2H3/b24-9+
InChIKeyCAPGAUJGHUYYKE-PGGKNCGUSA-N
MW369.29 g/mol
LogP4.69
Rot. Bonds5

About [(E)-1-(2-prop-2-enylphenyl)ethylideneamino] 2,3,4,5,6-pentafluorobenzoate

[(E)-1-(2-prop-2-enylphenyl)ethylideneamino] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 11314671) has the molecular formula C18H12F5NO2 and a molecular weight of 369.29 g/mol. Its IUPAC name is [(E)-1-(2-prop-2-enylphenyl)ethylideneamino] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[(E)-1-(2-prop-2-enylphenyl)ethylideneamino] 2,3,4,5,6-pentafluorobenzoate
PubChem CID11314671
Molecular FormulaC18H12F5NO2
Molecular Weight369.29 g/mol
Exact Mass369.08
IUPAC Name[(E)-1-(2-prop-2-enylphenyl)ethylideneamino] 2,3,4,5,6-pentafluorobenzoate
SMILESC=CCc1ccccc1/C(C)=N/OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H12F5NO2/c1-3-6-10-7-4-5-8-11(10)9(2)24-26-18(25)12-13(19)15(21)17(23)16(22)14(12)20/h3-5,7-8H,1,6H2,2H3/b24-9+
InChIKeyCAPGAUJGHUYYKE-PGGKNCGUSA-N
XLogP4.69
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(2-prop-2-enylphenyl)ethylideneamino] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [(E)-1-(2-prop-2-enylphenyl)ethylideneamino] 2,3,4,5,6-pentafluorobenzoate (CID 11314671) is [(E)-1-(2-prop-2-enylphenyl)ethylideneamino] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [(E)-1-(2-prop-2-enylphenyl)ethylideneamino] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [(E)-1-(2-prop-2-enylphenyl)ethylideneamino] 2,3,4,5,6-pentafluorobenzoate is C=CCc1ccccc1/C(C)=N/OC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(E)-1-(2-prop-2-enylphenyl)ethylideneamino] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is CAPGAUJGHUYYKE-PGGKNCGUSA-N. The full InChI is InChI=1S/C18H12F5NO2/c1-3-6-10-7-4-5-8-11(10)9(2)24-26-18(25)12-13(19)15(21)17(23)16(22)14(12)20/h3-5,7-8H,1,6H2,2H3/b24-9+.
What are the key properties of [(E)-1-(2-prop-2-enylphenyl)ethylideneamino] 2,3,4,5,6-pentafluorobenzoate?
[(E)-1-(2-prop-2-enylphenyl)ethylideneamino] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 369.29 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(2-prop-2-enylphenyl)ethylideneamino] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 11314671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).