pyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate

C21H14N2O2 — CID 59687422

IUPACpyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate
SMILESN#CC(C(=O)Oc1cccnc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H14N2O2/c22-14-19(21(24)25-18-12-7-13-23-15-18)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-13,15H
InChIKeyDRUYPKUDRNEGIE-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.01
Rot. Bonds4

About pyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate

pyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate (PubChem CID 59687422) has the molecular formula C21H14N2O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is pyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate.

Molecular Properties

Compound Namepyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate
PubChem CID59687422
Molecular FormulaC21H14N2O2
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC Namepyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate
SMILESN#CC(C(=O)Oc1cccnc1)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H14N2O2/c22-14-19(21(24)25-18-12-7-13-23-15-18)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-13,15H
InChIKeyDRUYPKUDRNEGIE-UHFFFAOYSA-N
XLogP4.01
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxyphenyl] 2-cyano-3,3-diphenylprop-2-enoate
CID 23110356
(E)-2,3-diphenyl-3-pyridin-3-ylprop-2-enenitrile
CID 6145439
2-(2-hydroxyethoxy)ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163457835
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
tripyridin-3-yl benzene-1,3,5-tricarboxylate
CID 102031459
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
(2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate
CID 175544686
pyridin-3-yl 4-cyano-4-phenylbutanoate
CID 90242202
[3-[3-(2-cyano-3,3-diphenylprop-2-enoyl)oxy-2,2-dimethylpropoxy]-2,2-dimethylpropyl] 2-cyano-3,3-diphenylprop-2-enoate
CID 102208374
4-oxo-4-pyridin-3-yloxybut-2-enoic acid
CID 57184664
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)
CID 173081098

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate?
The IUPAC name of pyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate (CID 59687422) is pyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate.
What is the SMILES notation for pyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate?
The canonical SMILES for pyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate is N#CC(C(=O)Oc1cccnc1)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of pyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate?
The InChIKey is DRUYPKUDRNEGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2/c22-14-19(21(24)25-18-12-7-13-23-15-18)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-13,15H.
What are the key properties of pyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate?
pyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate has a molecular weight of 326.36 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 2-cyano-3,3-diphenylprop-2-enoate is sourced from PubChem (CID 59687422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).