2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile

C17H11Cl2NO2 — CID 9027900

IUPAC2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H11Cl2NO2/c18-13-4-7-16(19)15(11-13)17(21)8-3-12-1-5-14(6-2-12)22-10-9-20/h1-8,11H,10H2/b8-3+
InChIKeyXHQBFBANCLZVEC-FPYGCLRLSA-N
MW332.19 g/mol
LogP4.79
Rot. Bonds5

About 2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile

2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile (PubChem CID 9027900) has the molecular formula C17H11Cl2NO2 and a molecular weight of 332.19 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
PubChem CID9027900
Molecular FormulaC17H11Cl2NO2
Molecular Weight332.19 g/mol
Exact Mass331.02
IUPAC Name2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C17H11Cl2NO2/c18-13-4-7-16(19)15(11-13)17(21)8-3-12-1-5-14(6-2-12)22-10-9-20/h1-8,11H,10H2/b8-3+
InChIKeyXHQBFBANCLZVEC-FPYGCLRLSA-N
XLogP4.79
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 9035743
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
(3,4-dichlorophenyl)methyl (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41218908
1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 78574913
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 78574904
2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
CID 9034627
2-[4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 55345641
2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile (CID 9027900) is 2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile is N#CCOc1ccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
The InChIKey is XHQBFBANCLZVEC-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H11Cl2NO2/c18-13-4-7-16(19)15(11-13)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-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile?
2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile has a molecular weight of 332.19 g/mol, XLogP of 4.79, 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-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 9027900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).