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

C23H19BrCl2N2O3 — CID 17245276

IUPAC2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2Br)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H19BrCl2N2O3/c1-2-30-22-11-15(13-27-28-23(29)18-5-3-4-6-19(18)24)7-10-21(22)31-14-16-8-9-17(25)12-20(16)26/h3-13H,2,14H2,1H3,(H,28,29)/b27-13+
InChIKeyOWZNCXJLUIZELT-UVHMKAGCSA-N
MW522.23 g/mol
LogP6.50
Rot. Bonds8

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

2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide (PubChem CID 17245276) has the molecular formula C23H19BrCl2N2O3 and a molecular weight of 522.23 g/mol. Its IUPAC name is 2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
PubChem CID17245276
Molecular FormulaC23H19BrCl2N2O3
Molecular Weight522.23 g/mol
Exact Mass520.00
IUPAC Name2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2Br)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H19BrCl2N2O3/c1-2-30-22-11-15(13-27-28-23(29)18-5-3-4-6-19(18)24)7-10-21(22)31-14-16-8-9-17(25)12-20(16)26/h3-13H,2,14H2,1H3,(H,28,29)/b27-13+
InChIKeyOWZNCXJLUIZELT-UVHMKAGCSA-N
XLogP6.50
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.23
LogP ≤ 56.50
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)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 17245478
2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 19657560
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 96867311
N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126315371
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]benzamide
CID 110509238
2-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110509220
2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 19657564
2-bromo-N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245231
2-(4-bromophenyl)-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98050568
2-bromo-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135554853
2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 124602192
N-(2-chlorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]butanediamide
CID 4587458

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide (CID 17245276) is 2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide is CCOc1cc(/C=N/NC(=O)c2ccccc2Br)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide?
The InChIKey is OWZNCXJLUIZELT-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H19BrCl2N2O3/c1-2-30-22-11-15(13-27-28-23(29)18-5-3-4-6-19(18)24)7-10-21(22)31-14-16-8-9-17(25)12-20(16)26/h3-13H,2,14H2,1H3,(H,28,29)/b27-13+.
What are the key properties of 2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide?
2-bromo-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide has a molecular weight of 522.23 g/mol, XLogP of 6.50, 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)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 17245276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).