N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide

C25H20BrClF3N3O4 — CID 4670220

IUPACN'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C25H20BrClF3N3O4/c1-14-3-5-15(6-4-14)13-37-22-18(26)9-16(10-21(22)36-2)12-31-33-24(35)23(34)32-20-11-17(25(28,29)30)7-8-19(20)27/h3-12H,13H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyRSRZVIWQVGKEMZ-UHFFFAOYSA-N
MW598.80 g/mol
LogP6.11
Rot. Bonds7

About N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide

N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide (PubChem CID 4670220) has the molecular formula C25H20BrClF3N3O4 and a molecular weight of 598.80 g/mol. Its IUPAC name is N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide
PubChem CID4670220
Molecular FormulaC25H20BrClF3N3O4
Molecular Weight598.80 g/mol
Exact Mass597.03
IUPAC NameN'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C25H20BrClF3N3O4/c1-14-3-5-15(6-4-14)13-37-22-18(26)9-16(10-21(22)36-2)12-31-33-24(35)23(34)32-20-11-17(25(28,29)30)7-8-19(20)27/h3-12H,13H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyRSRZVIWQVGKEMZ-UHFFFAOYSA-N
XLogP6.11
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.80
LogP ≤ 56.11
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-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 19659254
N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 19661207
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 135679282
N'-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 19660327
N'-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 19658253
N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide
CID 19659955
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3966559
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 19659240
N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 126190473
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 5203733
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4053036
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4309242

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide (CID 4670220) is N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide is COc1cc(C=NNC(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide?
The InChIKey is RSRZVIWQVGKEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClF3N3O4/c1-14-3-5-15(6-4-14)13-37-22-18(26)9-16(10-21(22)36-2)12-31-33-24(35)23(34)32-20-11-17(25(28,29)30)7-8-19(20)27/h3-12H,13H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide?
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide has a molecular weight of 598.80 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 4670220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).