3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile

C24H20Cl3N3O2 — CID 19060332

IUPAC3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1cccc(C#N)c1
InChIInChI=1S/C24H20Cl3N3O2/c1-2-31-23-11-18(13-29-30-14-19-20(25)7-4-8-21(19)26)10-22(27)24(23)32-15-17-6-3-5-16(9-17)12-28/h3-11,13,30H,2,14-15H2,1H3/b29-13+
InChIKeyHUGXEHGEJZCNOO-VFLNYLIXSA-N
MW488.80 g/mol
LogP6.62
Rot. Bonds9

About 3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile

3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 19060332) has the molecular formula C24H20Cl3N3O2 and a molecular weight of 488.80 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile
PubChem CID19060332
Molecular FormulaC24H20Cl3N3O2
Molecular Weight488.80 g/mol
Exact Mass487.06
IUPAC Name3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1cccc(C#N)c1
InChIInChI=1S/C24H20Cl3N3O2/c1-2-31-23-11-18(13-29-30-14-19-20(25)7-4-8-21(19)26)10-22(27)24(23)32-15-17-6-3-5-16(9-17)12-28/h3-11,13,30H,2,14-15H2,1H3/b29-13+
InChIKeyHUGXEHGEJZCNOO-VFLNYLIXSA-N
XLogP6.62
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060330
N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060327
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059999
4-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29148378
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060280
2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29148372
N-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-1-phenylmethanamine
CID 110839808
N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148370
N-[(Z)-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 98050694
4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile
CID 91683301
N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169220
N-[(Z)-[3-chloro-4-[(4-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92657931

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile (CID 19060332) is 3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile is CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile?
The InChIKey is HUGXEHGEJZCNOO-VFLNYLIXSA-N. The full InChI is InChI=1S/C24H20Cl3N3O2/c1-2-31-23-11-18(13-29-30-14-19-20(25)7-4-8-21(19)26)10-22(27)24(23)32-15-17-6-3-5-16(9-17)12-28/h3-11,13,30H,2,14-15H2,1H3/b29-13+.
What are the key properties of 3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile?
3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 488.80 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 19060332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).