[(E)-[phenyl-(2-prop-2-enylphenyl)methylidene]amino] 2,3,4,5,6-pentafluorobenzoate

C23H14F5NO2 — CID 11212598

IUPAC[(E)-[phenyl-(2-prop-2-enylphenyl)methylidene]amino] 2,3,4,5,6-pentafluorobenzoate
SMILESC=CCc1ccccc1/C(=N/OC(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C23H14F5NO2/c1-2-8-13-9-6-7-12-15(13)22(14-10-4-3-5-11-14)29-31-23(30)16-17(24)19(26)21(28)20(27)18(16)25/h2-7,9-12H,1,8H2/b29-22+
InChIKeyMCMBQOTZCVVQHG-QUPMIFSKSA-N
MW431.36 g/mol
LogP5.72
Rot. Bonds6

About [(E)-[phenyl-(2-prop-2-enylphenyl)methylidene]amino] 2,3,4,5,6-pentafluorobenzoate

[(E)-[phenyl-(2-prop-2-enylphenyl)methylidene]amino] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 11212598) has the molecular formula C23H14F5NO2 and a molecular weight of 431.36 g/mol. Its IUPAC name is [(E)-[phenyl-(2-prop-2-enylphenyl)methylidene]amino] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[(E)-[phenyl-(2-prop-2-enylphenyl)methylidene]amino] 2,3,4,5,6-pentafluorobenzoate
PubChem CID11212598
Molecular FormulaC23H14F5NO2
Molecular Weight431.36 g/mol
Exact Mass431.09
IUPAC Name[(E)-[phenyl-(2-prop-2-enylphenyl)methylidene]amino] 2,3,4,5,6-pentafluorobenzoate
SMILESC=CCc1ccccc1/C(=N/OC(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C23H14F5NO2/c1-2-8-13-9-6-7-12-15(13)22(14-10-4-3-5-11-14)29-31-23(30)16-17(24)19(26)21(28)20(27)18(16)25/h2-7,9-12H,1,8H2/b29-22+
InChIKeyMCMBQOTZCVVQHG-QUPMIFSKSA-N
XLogP5.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.72
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)-[phenyl-(2-prop-2-enylphenyl)methylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [(E)-[phenyl-(2-prop-2-enylphenyl)methylidene]amino] 2,3,4,5,6-pentafluorobenzoate (CID 11212598) is [(E)-[phenyl-(2-prop-2-enylphenyl)methylidene]amino] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [(E)-[phenyl-(2-prop-2-enylphenyl)methylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [(E)-[phenyl-(2-prop-2-enylphenyl)methylidene]amino] 2,3,4,5,6-pentafluorobenzoate is C=CCc1ccccc1/C(=N/OC(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1.
What is the InChIKey of [(E)-[phenyl-(2-prop-2-enylphenyl)methylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is MCMBQOTZCVVQHG-QUPMIFSKSA-N. The full InChI is InChI=1S/C23H14F5NO2/c1-2-8-13-9-6-7-12-15(13)22(14-10-4-3-5-11-14)29-31-23(30)16-17(24)19(26)21(28)20(27)18(16)25/h2-7,9-12H,1,8H2/b29-22+.
What are the key properties of [(E)-[phenyl-(2-prop-2-enylphenyl)methylidene]amino] 2,3,4,5,6-pentafluorobenzoate?
[(E)-[phenyl-(2-prop-2-enylphenyl)methylidene]amino] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 431.36 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[phenyl-(2-prop-2-enylphenyl)methylidene]amino] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 11212598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).