2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide

C23H18BrCl3N2O3 — CID 17245478

IUPAC2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2Br)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18BrCl3N2O3/c1-2-31-21-10-14(12-28-29-23(30)17-5-3-4-6-18(17)24)9-20(27)22(21)32-13-15-7-8-16(25)11-19(15)26/h3-12H,2,13H2,1H3,(H,29,30)/b28-12+
InChIKeyZJZYPYOYGXWTQK-KVSWJAHQSA-N
MW556.67 g/mol
LogP7.15
Rot. Bonds8

About 2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide

2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide (PubChem CID 17245478) has the molecular formula C23H18BrCl3N2O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
PubChem CID17245478
Molecular FormulaC23H18BrCl3N2O3
Molecular Weight556.67 g/mol
Exact Mass553.96
IUPAC Name2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2Br)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H18BrCl3N2O3/c1-2-31-21-10-14(12-28-29-23(30)17-5-3-4-6-18(17)24)9-20(27)22(21)32-13-15-7-8-16(25)11-19(15)26/h3-12H,2,13H2,1H3,(H,29,30)/b28-12+
InChIKeyZJZYPYOYGXWTQK-KVSWJAHQSA-N
XLogP7.15
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 57.15
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

2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 17245276
2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 124537102
2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 124602192
2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245484
2-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-3-carboxamide
CID 3992862
2-bromo-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135554853
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-methylbenzamide
CID 19060863
2-bromo-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245231
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509511
2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245248
2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135833086
N-[(Z)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 94851346

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide (CID 17245478) is 2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide is CCOc1cc(/C=N/NC(=O)c2ccccc2Br)cc(Cl)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The InChIKey is ZJZYPYOYGXWTQK-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H18BrCl3N2O3/c1-2-31-21-10-14(12-28-29-23(30)17-5-3-4-6-18(17)24)9-20(27)22(21)32-13-15-7-8-16(25)11-19(15)26/h3-12H,2,13H2,1H3,(H,29,30)/b28-12+.
What are the key properties of 2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide has a molecular weight of 556.67 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 17245478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).