2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile

C19H14ClFN2O — CID 726876

IUPAC2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile
SMILESCc1cc(C)c(COc2ccc(F)cc2Cl)cc1C=C(C#N)C#N
InChIInChI=1S/C19H14ClFN2O/c1-12-5-13(2)16(7-15(12)6-14(9-22)10-23)11-24-19-4-3-17(21)8-18(19)20/h3-8H,11H2,1-2H3
InChIKeyCQWSQGKLFYOTJT-UHFFFAOYSA-N
MW340.79 g/mol
LogP5.11
Rot. Bonds4

About 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile

2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile (PubChem CID 726876) has the molecular formula C19H14ClFN2O and a molecular weight of 340.79 g/mol. Its IUPAC name is 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile
PubChem CID726876
Molecular FormulaC19H14ClFN2O
Molecular Weight340.79 g/mol
Exact Mass340.08
IUPAC Name2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile
SMILESCc1cc(C)c(COc2ccc(F)cc2Cl)cc1C=C(C#N)C#N
InChIInChI=1S/C19H14ClFN2O/c1-12-5-13(2)16(7-15(12)6-14(9-22)10-23)11-24-19-4-3-17(21)8-18(19)20/h3-8H,11H2,1-2H3
InChIKeyCQWSQGKLFYOTJT-UHFFFAOYSA-N
XLogP5.11
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.79
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile 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

ethyl 3-[5-[(2-chlorophenoxy)methyl]-2,4-dimethylphenyl]-2-cyanoprop-2-enoate
CID 4064998
(E)-3-[3-[(2-chloro-4-fluorophenoxy)methyl]-2,5-dimethylphenyl]-2-cyanoprop-2-enethioamide
CID 6004661
(E)-2-cyano-3-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]prop-2-enethioamide
CID 6048690
5-[(2-chlorophenoxy)methyl]-2,4-dimethylbenzaldehyde
CID 726878
ethyl (4S)-6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 996739
[3-chloro-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]methanamine
CID 105370190
6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4056169
1-[(2-chloro-4-fluorophenyl)methoxy]-2,4-dimethylbenzene
CID 60627601
2-[3-chloro-4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]ethanamine
CID 114348483
N-[[2-[(2-chloro-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 62450280
2-[(2-chloro-4-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292648
1-[3-chloro-4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylethanamine
CID 114345847

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile (CID 726876) is 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile is Cc1cc(C)c(COc2ccc(F)cc2Cl)cc1C=C(C#N)C#N.
What is the InChIKey of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile?
The InChIKey is CQWSQGKLFYOTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O/c1-12-5-13(2)16(7-15(12)6-14(9-22)10-23)11-24-19-4-3-17(21)8-18(19)20/h3-8H,11H2,1-2H3.
What are the key properties of 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile?
2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile has a molecular weight of 340.79 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]methylidene]propanedinitrile is sourced from PubChem (CID 726876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).