3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline

C23H22ClFN2O2 — CID 110506468

IUPAC3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline
SMILESCCOc1cc(/C=N/Nc2ccc(C)c(Cl)c2)ccc1OCc1ccccc1F
InChIInChI=1S/C23H22ClFN2O2/c1-3-28-23-12-17(14-26-27-19-10-8-16(2)20(24)13-19)9-11-22(23)29-15-18-6-4-5-7-21(18)25/h4-14,27H,3,15H2,1-2H3/b26-14+
InChIKeyFDBVCVFJHOQUEX-VULFUBBASA-N
MW412.89 g/mol
LogP6.21
Rot. Bonds8

About 3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline

3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline (PubChem CID 110506468) has the molecular formula C23H22ClFN2O2 and a molecular weight of 412.89 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline
PubChem CID110506468
Molecular FormulaC23H22ClFN2O2
Molecular Weight412.89 g/mol
Exact Mass412.14
IUPAC Name3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline
SMILESCCOc1cc(/C=N/Nc2ccc(C)c(Cl)c2)ccc1OCc1ccccc1F
InChIInChI=1S/C23H22ClFN2O2/c1-3-28-23-12-17(14-26-27-19-10-8-16(2)20(24)13-19)9-11-22(23)29-15-18-6-4-5-7-21(18)25/h4-14,27H,3,15H2,1-2H3/b26-14+
InChIKeyFDBVCVFJHOQUEX-VULFUBBASA-N
XLogP6.21
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.89
LogP ≤ 56.21
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'}

Analyze 3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline 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

N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline
CID 110504955
N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382469
3-chloro-N-[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-methylaniline
CID 110842449
N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline
CID 110506495
2-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110509220
3-chloro-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110840215
N-(3,4-dichlorophenyl)-N'-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 5221192
N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 3608430
4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135676115
4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 3407751
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
CID 110840523
3-chloro-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505280

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline?
The IUPAC name of 3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline (CID 110506468) is 3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline is CCOc1cc(/C=N/Nc2ccc(C)c(Cl)c2)ccc1OCc1ccccc1F.
What is the InChIKey of 3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline?
The InChIKey is FDBVCVFJHOQUEX-VULFUBBASA-N. The full InChI is InChI=1S/C23H22ClFN2O2/c1-3-28-23-12-17(14-26-27-19-10-8-16(2)20(24)13-19)9-11-22(23)29-15-18-6-4-5-7-21(18)25/h4-14,27H,3,15H2,1-2H3/b26-14+.
What are the key properties of 3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline?
3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline has a molecular weight of 412.89 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylaniline is sourced from PubChem (CID 110506468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).