N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

C24H18BrClF3N3O4 — CID 19661207

IUPACN'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C24H18BrClF3N3O4/c1-35-20-10-15(9-19(25)21(20)36-13-14-4-2-6-17(26)8-14)12-30-32-23(34)22(33)31-18-7-3-5-16(11-18)24(27,28)29/h2-12H,13H2,1H3,(H,31,33)(H,32,34)/b30-12+
InChIKeyLUMDAFYVBZAESL-PNQUVVCRSA-N
MW584.78 g/mol
LogP5.80
Rot. Bonds7

About N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 19661207) has the molecular formula C24H18BrClF3N3O4 and a molecular weight of 584.78 g/mol. Its IUPAC name is N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID19661207
Molecular FormulaC24H18BrClF3N3O4
Molecular Weight584.78 g/mol
Exact Mass583.01
IUPAC NameN'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc(Br)c1OCc1cccc(Cl)c1
InChIInChI=1S/C24H18BrClF3N3O4/c1-35-20-10-15(9-19(25)21(20)36-13-14-4-2-6-17(26)8-14)12-30-32-23(34)22(33)31-18-7-3-5-16(11-18)24(27,28)29/h2-12H,13H2,1H3,(H,31,33)(H,32,34)/b30-12+
InChIKeyLUMDAFYVBZAESL-PNQUVVCRSA-N
XLogP5.80
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.78
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 19660962
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126172551
N'-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-carbamoylphenyl)oxamide
CID 19659963
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide
CID 4670220
N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide
CID 3381178
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
CID 6068130
N'-[(Z)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)oxamide
CID 126173004
N'-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-fluorophenyl)oxamide
CID 19661630
ethyl 2-[2-bromo-6-methoxy-4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3298373
N-[(Z)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126055605
N-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126338783
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide
CID 94846730

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (CID 19661207) is N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc(Br)c1OCc1cccc(Cl)c1.
What is the InChIKey of N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is LUMDAFYVBZAESL-PNQUVVCRSA-N. The full InChI is InChI=1S/C24H18BrClF3N3O4/c1-35-20-10-15(9-19(25)21(20)36-13-14-4-2-6-17(26)8-14)12-30-32-23(34)22(33)31-18-7-3-5-16(11-18)24(27,28)29/h2-12H,13H2,1H3,(H,31,33)(H,32,34)/b30-12+.
What are the key properties of N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 584.78 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 19661207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).