[[phenyl(pyridin-3-yl)methylidene]amino] 3-phenylprop-2-enoate

C21H16N2O2 — CID 5073278

IUPAC[[phenyl(pyridin-3-yl)methylidene]amino] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)ON=C(c1ccccc1)c1cccnc1
InChIInChI=1S/C21H16N2O2/c24-20(14-13-17-8-3-1-4-9-17)25-23-21(18-10-5-2-6-11-18)19-12-7-15-22-16-19/h1-16H
InChIKeyXQBHEAMARLUQMY-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.09
Rot. Bonds5

About [[phenyl(pyridin-3-yl)methylidene]amino] 3-phenylprop-2-enoate

[[phenyl(pyridin-3-yl)methylidene]amino] 3-phenylprop-2-enoate (PubChem CID 5073278) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is [[phenyl(pyridin-3-yl)methylidene]amino] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[[phenyl(pyridin-3-yl)methylidene]amino] 3-phenylprop-2-enoate
PubChem CID5073278
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name[[phenyl(pyridin-3-yl)methylidene]amino] 3-phenylprop-2-enoate
SMILESO=C(C=Cc1ccccc1)ON=C(c1ccccc1)c1cccnc1
InChIInChI=1S/C21H16N2O2/c24-20(14-13-17-8-3-1-4-9-17)25-23-21(18-10-5-2-6-11-18)19-12-7-15-22-16-19/h1-16H
InChIKeyXQBHEAMARLUQMY-UHFFFAOYSA-N
XLogP4.09
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.09
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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Related Compounds

acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)
CID 134081608
(Z)-N-methoxy-1-phenyl-1-pyridin-3-ylmethanimine
CID 15144858
N-methoxy-1-phenyl-1-pyridin-3-ylmethanimine
CID 23724221
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
[[amino(pyridin-1-ium-4-yl)methylidene]amino] 3-phenylprop-2-enoate
CID 135503250
(benzhydrylideneamino) pyrazine-2-carboxylate
CID 13331734
[[phenyl(pyridin-4-yl)methylidene]amino] benzoate
CID 3506400
3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854728
[(Z)-[amino(phenyl)methylidene]amino] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19289952
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
(benzhydrylideneamino) hydrogen carbonate
CID 91323284
calcium;hydride;pyridine-3-carboxylic acid
CID 173013176

Frequently Asked Questions

What is the IUPAC name of [[phenyl(pyridin-3-yl)methylidene]amino] 3-phenylprop-2-enoate?
The IUPAC name of [[phenyl(pyridin-3-yl)methylidene]amino] 3-phenylprop-2-enoate (CID 5073278) is [[phenyl(pyridin-3-yl)methylidene]amino] 3-phenylprop-2-enoate.
What is the SMILES notation for [[phenyl(pyridin-3-yl)methylidene]amino] 3-phenylprop-2-enoate?
The canonical SMILES for [[phenyl(pyridin-3-yl)methylidene]amino] 3-phenylprop-2-enoate is O=C(C=Cc1ccccc1)ON=C(c1ccccc1)c1cccnc1.
What is the InChIKey of [[phenyl(pyridin-3-yl)methylidene]amino] 3-phenylprop-2-enoate?
The InChIKey is XQBHEAMARLUQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c24-20(14-13-17-8-3-1-4-9-17)25-23-21(18-10-5-2-6-11-18)19-12-7-15-22-16-19/h1-16H.
What are the key properties of [[phenyl(pyridin-3-yl)methylidene]amino] 3-phenylprop-2-enoate?
[[phenyl(pyridin-3-yl)methylidene]amino] 3-phenylprop-2-enoate has a molecular weight of 328.37 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[phenyl(pyridin-3-yl)methylidene]amino] 3-phenylprop-2-enoate is sourced from PubChem (CID 5073278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).