2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile

C17H11F2NO2 — CID 9035743

IUPAC2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C/C(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H11F2NO2/c18-15-7-4-13(11-16(15)19)17(21)8-3-12-1-5-14(6-2-12)22-10-9-20/h1-8,11H,10H2/b8-3+
InChIKeyHRQYAUVZHNDIRO-FPYGCLRLSA-N
MW299.28 g/mol
LogP3.76
Rot. Bonds5

About 2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile

2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile (PubChem CID 9035743) has the molecular formula C17H11F2NO2 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
PubChem CID9035743
Molecular FormulaC17H11F2NO2
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C/C(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H11F2NO2/c18-15-7-4-13(11-16(15)19)17(21)8-3-12-1-5-14(6-2-12)22-10-9-20/h1-8,11H,10H2/b8-3+
InChIKeyHRQYAUVZHNDIRO-FPYGCLRLSA-N
XLogP3.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.76
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-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370
2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163
2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
CID 9034627
2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 9027900
2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 75459133
2-[4-[(E)-3-oxo-3-[2-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetonitrile
CID 9027290
(E)-N-(4-chlorophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26581088
2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215169
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 78780303
3-[5-[3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 73035779
(E)-1-(3,4-difluorophenyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 8826795

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile (CID 9035743) is 2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile is N#CCOc1ccc(/C=C/C(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The InChIKey is HRQYAUVZHNDIRO-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H11F2NO2/c18-15-7-4-13(11-16(15)19)17(21)8-3-12-1-5-14(6-2-12)22-10-9-20/h1-8,11H,10H2/b8-3+.
What are the key properties of 2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile has a molecular weight of 299.28 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 9035743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).