2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile

C17H13NO2 — CID 92909370

IUPAC2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C(=O)/C=C\c2ccccc2)cc1
InChIInChI=1S/C17H13NO2/c18-12-13-20-16-9-7-15(8-10-16)17(19)11-6-14-4-2-1-3-5-14/h1-11H,13H2/b11-6-
InChIKeyGTVKTGANOBVQTA-WDZFZDKYSA-N
MW263.30 g/mol
LogP3.49
Rot. Bonds5

About 2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile

2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile (PubChem CID 92909370) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
PubChem CID92909370
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C(=O)/C=C\c2ccccc2)cc1
InChIInChI=1S/C17H13NO2/c18-12-13-20-16-9-7-15(8-10-16)17(19)11-6-14-4-2-1-3-5-14/h1-11H,13H2/b11-6-
InChIKeyGTVKTGANOBVQTA-WDZFZDKYSA-N
XLogP3.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.49
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

2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
CID 9034627
2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163
2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215169
2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 9035743
2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 16555409
(E)-3-phenyl-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 19608879
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 75459133
(E)-1-(4-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 5355679
(E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one
CID 124767910
(E)-1-[4-[(2R)-2-hydroxy-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one
CID 95241953

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile (CID 92909370) is 2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile is N#CCOc1ccc(C(=O)/C=C\c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile?
The InChIKey is GTVKTGANOBVQTA-WDZFZDKYSA-N. The full InChI is InChI=1S/C17H13NO2/c18-12-13-20-16-9-7-15(8-10-16)17(19)11-6-14-4-2-1-3-5-14/h1-11H,13H2/b11-6-.
What are the key properties of 2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile?
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile has a molecular weight of 263.30 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile is sourced from PubChem (CID 92909370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).