4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline

C22H19Cl3N2O2 — CID 110506076

IUPAC4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
SMILESCCOc1cc(/C=N/Nc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H19Cl3N2O2/c1-2-28-22-12-15(13-26-27-18-7-5-17(23)6-8-18)4-10-21(22)29-14-16-3-9-19(24)20(25)11-16/h3-13,27H,2,14H2,1H3/b26-13+
InChIKeyCRBWMJDFEUZGRB-LGJNPRDNSA-N
MW449.77 g/mol
LogP7.07
Rot. Bonds8

About 4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline

4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline (PubChem CID 110506076) has the molecular formula C22H19Cl3N2O2 and a molecular weight of 449.77 g/mol. Its IUPAC name is 4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline.

Molecular Properties

Compound Name4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
PubChem CID110506076
Molecular FormulaC22H19Cl3N2O2
Molecular Weight449.77 g/mol
Exact Mass448.05
IUPAC Name4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
SMILESCCOc1cc(/C=N/Nc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H19Cl3N2O2/c1-2-28-22-12-15(13-26-27-18-7-5-17(23)6-8-18)4-10-21(22)29-14-16-3-9-19(24)20(25)11-16/h3-13,27H,2,14H2,1H3/b26-13+
InChIKeyCRBWMJDFEUZGRB-LGJNPRDNSA-N
XLogP7.07
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.77
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
CID 110840523
3,4-dichloro-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110840463
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110340184
1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998516
4-(2,4-dichlorophenyl)-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1,3-thiazol-2-amine
CID 6238710
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 126217170
N-[[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 110841858
3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841418
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 4278393
4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135675775
N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methoxyaniline
CID 110508914
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]methanamine
CID 110340188

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline?
The IUPAC name of 4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline (CID 110506076) is 4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline.
What is the SMILES notation for 4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline?
The canonical SMILES for 4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline is CCOc1cc(/C=N/Nc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline?
The InChIKey is CRBWMJDFEUZGRB-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H19Cl3N2O2/c1-2-28-22-12-15(13-26-27-18-7-5-17(23)6-8-18)4-10-21(22)29-14-16-3-9-19(24)20(25)11-16/h3-13,27H,2,14H2,1H3/b26-13+.
What are the key properties of 4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline?
4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline has a molecular weight of 449.77 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline is sourced from PubChem (CID 110506076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).