2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide

C23H19BrCl2N2O3 — CID 124537102

IUPAC2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccccc2Br)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H19BrCl2N2O3/c1-2-30-21-12-16(13-27-28-23(29)18-5-3-4-6-19(18)24)11-20(26)22(21)31-14-15-7-9-17(25)10-8-15/h3-13H,2,14H2,1H3,(H,28,29)/b27-13-
InChIKeyCHSHHCNGJOXZQT-WKIKZPBSSA-N
MW522.23 g/mol
LogP6.50
Rot. Bonds8

About 2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide

2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide (PubChem CID 124537102) has the molecular formula C23H19BrCl2N2O3 and a molecular weight of 522.23 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
PubChem CID124537102
Molecular FormulaC23H19BrCl2N2O3
Molecular Weight522.23 g/mol
Exact Mass520.00
IUPAC Name2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccccc2Br)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H19BrCl2N2O3/c1-2-30-21-12-16(13-27-28-23(29)18-5-3-4-6-19(18)24)11-20(26)22(21)31-14-15-7-9-17(25)10-8-15/h3-13H,2,14H2,1H3,(H,28,29)/b27-13-
InChIKeyCHSHHCNGJOXZQT-WKIKZPBSSA-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-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245484
2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 17245478
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 3997670
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methoxybenzamide
CID 126153417
ethyl N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 3793658
2-bromo-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135554853
4-chloro-N-[(Z)-[3-chloro-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126195467
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126035954
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509511
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126368624
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3279486
N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126177873

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide (CID 124537102) is 2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide is CCOc1cc(/C=N\NC(=O)c2ccccc2Br)cc(Cl)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
The InChIKey is CHSHHCNGJOXZQT-WKIKZPBSSA-N. The full InChI is InChI=1S/C23H19BrCl2N2O3/c1-2-30-21-12-16(13-27-28-23(29)18-5-3-4-6-19(18)24)11-20(26)22(21)31-14-15-7-9-17(25)10-8-15/h3-13H,2,14H2,1H3,(H,28,29)/b27-13-.
What are the key properties of 2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide?
2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-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-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 124537102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).