N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide

C25H23BrFN3O5 — CID 19661748

IUPACN'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C25H23BrFN3O5/c1-3-34-22-13-16(12-20(26)23(22)35-15-17-6-4-5-7-21(17)27)14-28-30-25(32)24(31)29-18-8-10-19(33-2)11-9-18/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyWFZYVLIWZXEDLR-CCVNUDIWSA-N
MW544.38 g/mol
LogP4.66
Rot. Bonds9

About N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide

N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide (PubChem CID 19661748) has the molecular formula C25H23BrFN3O5 and a molecular weight of 544.38 g/mol. Its IUPAC name is N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
PubChem CID19661748
Molecular FormulaC25H23BrFN3O5
Molecular Weight544.38 g/mol
Exact Mass543.08
IUPAC NameN'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C25H23BrFN3O5/c1-3-34-22-13-16(12-20(26)23(22)35-15-17-6-4-5-7-21(17)27)14-28-30-25(32)24(31)29-18-8-10-19(33-2)11-9-18/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+
InChIKeyWFZYVLIWZXEDLR-CCVNUDIWSA-N
XLogP4.66
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.38
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 19659257
N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide
CID 4169459
N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126171653
N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332084
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 3969739
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332037
N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126172893
N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 19658648
N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377844
N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide
CID 19661069
N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 19660962
N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 4255689

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?
The IUPAC name of N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide (CID 19661748) is N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide.
What is the SMILES notation for N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?
The canonical SMILES for N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide is CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(OC)cc2)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?
The InChIKey is WFZYVLIWZXEDLR-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H23BrFN3O5/c1-3-34-22-13-16(12-20(26)23(22)35-15-17-6-4-5-7-21(17)27)14-28-30-25(32)24(31)29-18-8-10-19(33-2)11-9-18/h4-14H,3,15H2,1-2H3,(H,29,31)(H,30,32)/b28-14+.
What are the key properties of N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?
N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide has a molecular weight of 544.38 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide is sourced from PubChem (CID 19661748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).