N-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide

C23H17BrCl2FN3O4 — CID 3345928

IUPACN-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2ccc(Br)cc2F)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H17BrCl2FN3O4/c1-33-21-8-13(2-7-20(21)34-12-14-3-5-16(25)10-17(14)26)11-28-30-23(32)22(31)29-19-6-4-15(24)9-18(19)27/h2-11H,12H2,1H3,(H,29,31)(H,30,32)
InChIKeyFTKCRFCAIBJLAJ-UHFFFAOYSA-N
MW569.21 g/mol
LogP5.57
Rot. Bonds7

About N-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide

N-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide (PubChem CID 3345928) has the molecular formula C23H17BrCl2FN3O4 and a molecular weight of 569.21 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
PubChem CID3345928
Molecular FormulaC23H17BrCl2FN3O4
Molecular Weight569.21 g/mol
Exact Mass566.98
IUPAC NameN-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2ccc(Br)cc2F)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H17BrCl2FN3O4/c1-33-21-8-13(2-7-20(21)34-12-14-3-5-16(25)10-17(14)26)11-28-30-23(32)22(31)29-19-6-4-15(24)9-18(19)27/h2-11H,12H2,1H3,(H,29,31)(H,30,32)
InChIKeyFTKCRFCAIBJLAJ-UHFFFAOYSA-N
XLogP5.57
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.21
LogP ≤ 55.57
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-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 19660335
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 5203733
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 3523972
[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 6894192
N'-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(5-chloro-2-methoxyphenyl)oxamide
CID 19661226
N-(4-bromo-2-methylphenyl)-N'-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 4191535
N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide
CID 5058990
3-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 94851424
N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
CID 126173835
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126368958
N'-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide
CID 3611008
N'-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 19660327

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide (CID 3345928) is N-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide is COc1cc(C=NNC(=O)C(=O)Nc2ccc(Br)cc2F)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide?
The InChIKey is FTKCRFCAIBJLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrCl2FN3O4/c1-33-21-8-13(2-7-20(21)34-12-14-3-5-16(25)10-17(14)26)11-28-30-23(32)22(31)29-19-6-4-15(24)9-18(19)27/h2-11H,12H2,1H3,(H,29,31)(H,30,32).
What are the key properties of N-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide?
N-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide has a molecular weight of 569.21 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide is sourced from PubChem (CID 3345928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).