4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C23H18BrCl2N3O3 — CID 126272951

IUPAC4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccccc1NC(=O)COc1c(Cl)cc(/C=N/NC(=O)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C23H18BrCl2N3O3/c1-14-4-2-3-5-20(14)28-21(30)13-32-22-18(25)10-15(11-19(22)26)12-27-29-23(31)16-6-8-17(24)9-7-16/h2-12H,13H2,1H3,(H,28,30)(H,29,31)/b27-12+
InChIKeyRIZKWENZMAQILB-KKMKTNMSSA-N
MW535.23 g/mol
LogP5.85
Rot. Bonds7

About 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126272951) has the molecular formula C23H18BrCl2N3O3 and a molecular weight of 535.23 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID126272951
Molecular FormulaC23H18BrCl2N3O3
Molecular Weight535.23 g/mol
Exact Mass532.99
IUPAC Name4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccccc1NC(=O)COc1c(Cl)cc(/C=N/NC(=O)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C23H18BrCl2N3O3/c1-14-4-2-3-5-20(14)28-21(30)13-32-22-18(25)10-15(11-19(22)26)12-27-29-23(31)16-6-8-17(24)9-7-16/h2-12H,13H2,1H3,(H,28,30)(H,29,31)/b27-12+
InChIKeyRIZKWENZMAQILB-KKMKTNMSSA-N
XLogP5.85
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.23
LogP ≤ 55.85
H-Bond Donors ≤ 52
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 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide 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

4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126260102
N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126269144
4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126382945
4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126260622
N-[(E)-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126254136
N-[(E)-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126273170
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]methylideneamino]benzamide
CID 126266809
4-bromo-N-[(E)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126386661
N-[(E)-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126258195
N-[(E)-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126277150
2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid
CID 3953279
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126274135

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126272951) is 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is Cc1ccccc1NC(=O)COc1c(Cl)cc(/C=N/NC(=O)c2ccc(Br)cc2)cc1Cl.
What is the InChIKey of 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is RIZKWENZMAQILB-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H18BrCl2N3O3/c1-14-4-2-3-5-20(14)28-21(30)13-32-22-18(25)10-15(11-19(22)26)12-27-29-23(31)16-6-8-17(24)9-7-16/h2-12H,13H2,1H3,(H,28,30)(H,29,31)/b27-12+.
What are the key properties of 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 535.23 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126272951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).