2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile

C25H24ClN3O3 — CID 29148372

IUPAC2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=N\NCc2ccccc2OC)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C25H24ClN3O3/c1-3-31-24-13-18(15-28-29-16-20-9-6-7-11-23(20)30-2)12-22(26)25(24)32-17-21-10-5-4-8-19(21)14-27/h4-13,15,29H,3,16-17H2,1-2H3/b28-15-
InChIKeyDWRQUZFAWPOAAI-MBTHVWNTSA-N
MW449.94 g/mol
LogP5.32
Rot. Bonds10

About 2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile

2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 29148372) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is 2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
PubChem CID29148372
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=N\NCc2ccccc2OC)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C25H24ClN3O3/c1-3-31-24-13-18(15-28-29-16-20-9-6-7-11-23(20)30-2)12-22(26)25(24)32-17-21-10-5-4-8-19(21)14-27/h4-13,15,29H,3,16-17H2,1-2H3/b28-15-
InChIKeyDWRQUZFAWPOAAI-MBTHVWNTSA-N
XLogP5.32
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.94
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29148378
N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148370
2-[[2-bromo-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29147479
4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 17246043
4-[[2-bromo-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29148432
N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148265
2-[[1-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzonitrile
CID 17246062
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147588
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147564
3-[[2-chloro-4-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzonitrile
CID 19060332
N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245629
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060280

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile (CID 29148372) is 2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile is CCOc1cc(/C=N\NCc2ccccc2OC)cc(Cl)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is DWRQUZFAWPOAAI-MBTHVWNTSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-3-31-24-13-18(15-28-29-16-20-9-6-7-11-23(20)30-2)12-22(26)25(24)32-17-21-10-5-4-8-19(21)14-27/h4-13,15,29H,3,16-17H2,1-2H3/b28-15-.
What are the key properties of 2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile?
2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 449.94 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 29148372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).