2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile

C24H16N2O2 — CID 21381952

IUPAC2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
SMILESN#C/C(=C\c1ccc(OCc2ccccc2C#N)cc1)C(=O)c1ccccc1
InChIInChI=1S/C24H16N2O2/c25-15-20-8-4-5-9-21(20)17-28-23-12-10-18(11-13-23)14-22(16-26)24(27)19-6-2-1-3-7-19/h1-14H,17H2/b22-14+
InChIKeyKGIZADKZUOQIBN-HYARGMPZSA-N
MW364.40 g/mol
LogP4.93
Rot. Bonds6

About 2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile

2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile (PubChem CID 21381952) has the molecular formula C24H16N2O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
PubChem CID21381952
Molecular FormulaC24H16N2O2
Molecular Weight364.40 g/mol
Exact Mass364.12
IUPAC Name2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
SMILESN#C/C(=C\c1ccc(OCc2ccccc2C#N)cc1)C(=O)c1ccccc1
InChIInChI=1S/C24H16N2O2/c25-15-20-8-4-5-9-21(20)17-28-23-12-10-18(11-13-23)14-22(16-26)24(27)19-6-2-1-3-7-19/h1-14H,17H2/b22-14+
InChIKeyKGIZADKZUOQIBN-HYARGMPZSA-N
XLogP4.93
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.93
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

(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 21381973
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 21230420
(2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884747
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900836
4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate
CID 2243378
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 94845942
(Z)-2-cyano-3-[3-[(2-cyanophenyl)methoxy]phenyl]prop-2-enamide
CID 56803777
(E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7230511
2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2975998
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 2372249
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile (CID 21381952) is 2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile is N#C/C(=C\c1ccc(OCc2ccccc2C#N)cc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile?
The InChIKey is KGIZADKZUOQIBN-HYARGMPZSA-N. The full InChI is InChI=1S/C24H16N2O2/c25-15-20-8-4-5-9-21(20)17-28-23-12-10-18(11-13-23)14-22(16-26)24(27)19-6-2-1-3-7-19/h1-14H,17H2/b22-14+.
What are the key properties of 2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile?
2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile has a molecular weight of 364.40 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 21381952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).