2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide

C23H19BrClFN2O3 — CID 17245484

IUPAC2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2Br)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H19BrClFN2O3/c1-2-30-21-12-16(13-27-28-23(29)18-5-3-4-6-19(18)24)11-20(25)22(21)31-14-15-7-9-17(26)10-8-15/h3-13H,2,14H2,1H3,(H,28,29)/b27-13+
InChIKeyVOGDHNITAPIVLG-UVHMKAGCSA-N
MW505.77 g/mol
LogP5.98
Rot. Bonds8

About 2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide

2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 17245484) has the molecular formula C23H19BrClFN2O3 and a molecular weight of 505.77 g/mol. Its IUPAC name is 2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
PubChem CID17245484
Molecular FormulaC23H19BrClFN2O3
Molecular Weight505.77 g/mol
Exact Mass504.03
IUPAC Name2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2Br)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H19BrClFN2O3/c1-2-30-21-12-16(13-27-28-23(29)18-5-3-4-6-19(18)24)11-20(25)22(21)31-14-15-7-9-17(26)10-8-15/h3-13H,2,14H2,1H3,(H,28,29)/b27-13+
InChIKeyVOGDHNITAPIVLG-UVHMKAGCSA-N
XLogP5.98
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.77
LogP ≤ 55.98
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-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 124537102
2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 17245478
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methoxybenzamide
CID 126153417
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 3997670
2-bromo-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135554853
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 17246436
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509511
N-[(E)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126331789
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657867
N-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-fluorobenzamide
CID 9235761
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3279486
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126328953

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 17245484) is 2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide is CCOc1cc(/C=N/NC(=O)c2ccccc2Br)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of 2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is VOGDHNITAPIVLG-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H19BrClFN2O3/c1-2-30-21-12-16(13-27-28-23(29)18-5-3-4-6-19(18)24)11-20(25)22(21)31-14-15-7-9-17(26)10-8-15/h3-13H,2,14H2,1H3,(H,28,29)/b27-13+.
What are the key properties of 2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide?
2-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 505.77 g/mol, XLogP of 5.98, 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-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 17245484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).