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

C23H17BrClF2N3O4 — CID 19660335

IUPACN-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2F)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H17BrClF2N3O4/c1-33-21-8-13(2-7-20(21)34-12-14-3-5-16(26)10-17(14)25)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)/b28-11+
InChIKeyCVLJSHJEVINMIJ-IPBVOBEMSA-N
MW552.76 g/mol
LogP5.06
Rot. Bonds7

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

N-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide (PubChem CID 19660335) has the molecular formula C23H17BrClF2N3O4 and a molecular weight of 552.76 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
PubChem CID19660335
Molecular FormulaC23H17BrClF2N3O4
Molecular Weight552.76 g/mol
Exact Mass551.01
IUPAC NameN-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2F)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C23H17BrClF2N3O4/c1-33-21-8-13(2-7-20(21)34-12-14-3-5-16(26)10-17(14)25)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)/b28-11+
InChIKeyCVLJSHJEVINMIJ-IPBVOBEMSA-N
XLogP5.06
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 55.06
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'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 3345928
N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-chlorophenyl)oxamide
CID 19660186
N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 19660161
N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 19661177
[[3-[(2-chloro-4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532771
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
N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide
CID 5058990
N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
CID 126173835
N-[(Z)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-[(2-phenylacetyl)amino]benzamide
CID 98457289
N'-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(5-chloro-2-methoxyphenyl)oxamide
CID 19661226
N-(4-fluorophenyl)-N'-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 4171163

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide (CID 19660335) is N-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide is COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2F)ccc1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide?
The InChIKey is CVLJSHJEVINMIJ-IPBVOBEMSA-N. The full InChI is InChI=1S/C23H17BrClF2N3O4/c1-33-21-8-13(2-7-20(21)34-12-14-3-5-16(26)10-17(14)25)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)/b28-11+.
What are the key properties of N-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide?
N-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide has a molecular weight of 552.76 g/mol, XLogP of 5.06, 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'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide is sourced from PubChem (CID 19660335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).