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

C19H14F5NO2 — CID 15497429

IUPAC[(E)-1-(2-prop-2-enylphenyl)propylideneamino] 2,3,4,5,6-pentafluorobenzoate
SMILESC=CCc1ccccc1/C(CC)=N/OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H14F5NO2/c1-3-7-10-8-5-6-9-11(10)12(4-2)25-27-19(26)13-14(20)16(22)18(24)17(23)15(13)21/h3,5-6,8-9H,1,4,7H2,2H3/b25-12+
InChIKeyJEMIKDRMTLKJPX-BRJLIKDPSA-N
MW383.32 g/mol
LogP5.08
Rot. Bonds6

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

[(E)-1-(2-prop-2-enylphenyl)propylideneamino] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 15497429) has the molecular formula C19H14F5NO2 and a molecular weight of 383.32 g/mol. Its IUPAC name is [(E)-1-(2-prop-2-enylphenyl)propylideneamino] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[(E)-1-(2-prop-2-enylphenyl)propylideneamino] 2,3,4,5,6-pentafluorobenzoate
PubChem CID15497429
Molecular FormulaC19H14F5NO2
Molecular Weight383.32 g/mol
Exact Mass383.09
IUPAC Name[(E)-1-(2-prop-2-enylphenyl)propylideneamino] 2,3,4,5,6-pentafluorobenzoate
SMILESC=CCc1ccccc1/C(CC)=N/OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H14F5NO2/c1-3-7-10-8-5-6-9-11(10)12(4-2)25-27-19(26)13-14(20)16(22)18(24)17(23)15(13)21/h3,5-6,8-9H,1,4,7H2,2H3/b25-12+
InChIKeyJEMIKDRMTLKJPX-BRJLIKDPSA-N
XLogP5.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.32
LogP ≤ 55.08
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)propylideneamino] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [(E)-1-(2-prop-2-enylphenyl)propylideneamino] 2,3,4,5,6-pentafluorobenzoate (CID 15497429) is [(E)-1-(2-prop-2-enylphenyl)propylideneamino] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [(E)-1-(2-prop-2-enylphenyl)propylideneamino] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [(E)-1-(2-prop-2-enylphenyl)propylideneamino] 2,3,4,5,6-pentafluorobenzoate is C=CCc1ccccc1/C(CC)=N/OC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(E)-1-(2-prop-2-enylphenyl)propylideneamino] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is JEMIKDRMTLKJPX-BRJLIKDPSA-N. The full InChI is InChI=1S/C19H14F5NO2/c1-3-7-10-8-5-6-9-11(10)12(4-2)25-27-19(26)13-14(20)16(22)18(24)17(23)15(13)21/h3,5-6,8-9H,1,4,7H2,2H3/b25-12+.
What are the key properties of [(E)-1-(2-prop-2-enylphenyl)propylideneamino] 2,3,4,5,6-pentafluorobenzoate?
[(E)-1-(2-prop-2-enylphenyl)propylideneamino] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 383.32 g/mol, XLogP of 5.08, 6 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)propylideneamino] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 15497429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).