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

C24H20BrCl2FN2O3 — CID 126251896

IUPACN-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H20BrCl2FN2O3/c1-2-32-22-10-16(13-29-30-23(31)11-15-3-7-19(28)8-4-15)9-20(25)24(22)33-14-17-5-6-18(26)12-21(17)27/h3-10,12-13H,2,11,14H2,1H3,(H,30,31)/b29-13+
InChIKeyYCKMGRCMCMANOK-VFLNYLIXSA-N
MW554.24 g/mol
LogP6.57
Rot. Bonds9

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

N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126251896) has the molecular formula C24H20BrCl2FN2O3 and a molecular weight of 554.24 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID126251896
Molecular FormulaC24H20BrCl2FN2O3
Molecular Weight554.24 g/mol
Exact Mass552.00
IUPAC NameN-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H20BrCl2FN2O3/c1-2-32-22-10-16(13-29-30-23(31)11-15-3-7-19(28)8-4-15)9-20(25)24(22)33-14-17-5-6-18(26)12-21(17)27/h3-10,12-13H,2,11,14H2,1H3,(H,30,31)/b29-13+
InChIKeyYCKMGRCMCMANOK-VFLNYLIXSA-N
XLogP6.57
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.24
LogP ≤ 56.57
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

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chlorophenyl)acetamide
CID 4548151
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061311
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126251707
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 5217913
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126227618
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 126001303
2-(4-bromophenyl)-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 98050568
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143716
N-[(E)-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126257975
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126238706
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126367833
[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 94830021

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126251896) is N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is CCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is YCKMGRCMCMANOK-VFLNYLIXSA-N. The full InChI is InChI=1S/C24H20BrCl2FN2O3/c1-2-32-22-10-16(13-29-30-23(31)11-15-3-7-19(28)8-4-15)9-20(25)24(22)33-14-17-5-6-18(26)12-21(17)27/h3-10,12-13H,2,11,14H2,1H3,(H,30,31)/b29-13+.
What are the key properties of N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 554.24 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126251896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).