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

C23H17NO2 — CID 52643102

IUPAC3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2cccc(/C=C/C(=O)c3ccccc3)c2)c1
InChIInChI=1S/C23H17NO2/c24-16-19-7-4-8-20(14-19)17-26-22-11-5-6-18(15-22)12-13-23(25)21-9-2-1-3-10-21/h1-15H,17H2/b13-12+
InChIKeyXPTUGYKARUJWQG-OUKQBFOZSA-N
MW339.39 g/mol
LogP5.03
Rot. Bonds6

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

3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile (PubChem CID 52643102) has the molecular formula C23H17NO2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
PubChem CID52643102
Molecular FormulaC23H17NO2
Molecular Weight339.39 g/mol
Exact Mass339.13
IUPAC Name3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2cccc(/C=C/C(=O)c3ccccc3)c2)c1
InChIInChI=1S/C23H17NO2/c24-16-19-7-4-8-20(14-19)17-26-22-11-5-6-18(15-22)12-13-23(25)21-9-2-1-3-10-21/h1-15H,17H2/b13-12+
InChIKeyXPTUGYKARUJWQG-OUKQBFOZSA-N
XLogP5.03
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.39
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 54607419
3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 25468290
(E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 6153182
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
4-hydroxy-3-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid
CID 54348425
3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
CID 56795978
N-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide
CID 127052117
3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20984640
(E)-3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42303981
(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 29018393
3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile
CID 75891011
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile
CID 52643867

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile (CID 52643102) is 3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile is N#Cc1cccc(COc2cccc(/C=C/C(=O)c3ccccc3)c2)c1.
What is the InChIKey of 3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile?
The InChIKey is XPTUGYKARUJWQG-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H17NO2/c24-16-19-7-4-8-20(14-19)17-26-22-11-5-6-18(15-22)12-13-23(25)21-9-2-1-3-10-21/h1-15H,17H2/b13-12+.
What are the key properties of 3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile?
3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile has a molecular weight of 339.39 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 52643102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).