[(Z)-[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino] (E)-3-phenylprop-2-enoate

C21H15FN2O2 — CID 6117588

IUPAC[(Z)-[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)O/N=C(/c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C21H15FN2O2/c22-19-11-9-17(10-12-19)21(18-7-4-14-23-15-18)24-26-20(25)13-8-16-5-2-1-3-6-16/h1-15H/b13-8+,24-21-
InChIKeyCTFSNOZHGHNSDR-OYSUKKHGSA-N
MW346.36 g/mol
LogP4.23
Rot. Bonds5

About [(Z)-[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino] (E)-3-phenylprop-2-enoate

[(Z)-[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino] (E)-3-phenylprop-2-enoate (PubChem CID 6117588) has the molecular formula C21H15FN2O2 and a molecular weight of 346.36 g/mol. Its IUPAC name is [(Z)-[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(Z)-[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino] (E)-3-phenylprop-2-enoate
PubChem CID6117588
Molecular FormulaC21H15FN2O2
Molecular Weight346.36 g/mol
Exact Mass346.11
IUPAC Name[(Z)-[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino] (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)O/N=C(/c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C21H15FN2O2/c22-19-11-9-17(10-12-19)21(18-7-4-14-23-15-18)24-26-20(25)13-8-16-5-2-1-3-6-16/h1-15H/b13-8+,24-21-
InChIKeyCTFSNOZHGHNSDR-OYSUKKHGSA-N
XLogP4.23
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(Z)-[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino] (E)-3-phenylprop-2-enoate (CID 6117588) is [(Z)-[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(Z)-[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(Z)-[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)O/N=C(/c1ccc(F)cc1)c1cccnc1.
What is the InChIKey of [(Z)-[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino] (E)-3-phenylprop-2-enoate?
The InChIKey is CTFSNOZHGHNSDR-OYSUKKHGSA-N. The full InChI is InChI=1S/C21H15FN2O2/c22-19-11-9-17(10-12-19)21(18-7-4-14-23-15-18)24-26-20(25)13-8-16-5-2-1-3-6-16/h1-15H/b13-8+,24-21-.
What are the key properties of [(Z)-[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino] (E)-3-phenylprop-2-enoate?
[(Z)-[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino] (E)-3-phenylprop-2-enoate has a molecular weight of 346.36 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(4-fluorophenyl)-pyridin-3-ylmethylidene]amino] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6117588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).