N-(4-bromo-2-fluorophenyl)-N'-[(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide

C24H20BrClFN3O4 — CID 19660559

IUPACN-(4-bromo-2-fluorophenyl)-N'-[(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide
SMILESCOc1cc(/C(C)=N/NC(=O)C(=O)Nc2ccc(Br)cc2F)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H20BrClFN3O4/c1-14(29-30-24(32)23(31)28-20-9-6-17(25)12-19(20)27)16-5-10-21(22(11-16)33-2)34-13-15-3-7-18(26)8-4-15/h3-12H,13H2,1-2H3,(H,28,31)(H,30,32)/b29-14+
InChIKeyRVWPXGRCSOAQOY-IPPBACCNSA-N
MW548.80 g/mol
LogP5.31
Rot. Bonds7

About N-(4-bromo-2-fluorophenyl)-N'-[(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide

N-(4-bromo-2-fluorophenyl)-N'-[(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide (PubChem CID 19660559) has the molecular formula C24H20BrClFN3O4 and a molecular weight of 548.80 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-N'-[(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-N'-[(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide
PubChem CID19660559
Molecular FormulaC24H20BrClFN3O4
Molecular Weight548.80 g/mol
Exact Mass547.03
IUPAC NameN-(4-bromo-2-fluorophenyl)-N'-[(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide
SMILESCOc1cc(/C(C)=N/NC(=O)C(=O)Nc2ccc(Br)cc2F)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H20BrClFN3O4/c1-14(29-30-24(32)23(31)28-20-9-6-17(25)12-19(20)27)16-5-10-21(22(11-16)33-2)34-13-15-3-7-18(26)8-4-15/h3-12H,13H2,1-2H3,(H,28,31)(H,30,32)/b29-14+
InChIKeyRVWPXGRCSOAQOY-IPPBACCNSA-N
XLogP5.31
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.80
LogP ≤ 55.31
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'-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 4110074
N-(2,5-dimethylphenyl)-N'-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide
CID 4576577
N-(4-chlorophenyl)-N'-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 19661284
N-(2,5-dichlorophenyl)-N'-[1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 4097302
N'-[(E)-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-N-(2-methoxyphenyl)oxamide
CID 19659649
methyl 2-[[2-[2-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5006934
[2-methoxy-4-[N-[[2-(2-methoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 4168814
N-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 3345928
N-(4-bromophenyl)-N'-[1-(3,4-dimethoxyphenyl)ethylideneamino]oxamide
CID 3676741
N-(2,3-dichlorophenyl)-N'-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide
CID 19658163
N-(4-bromo-2-fluorophenyl)-N'-(1-pyridin-4-ylethylideneamino)oxamide
CID 3252551
N-(4-bromo-2-fluorophenyl)-N'-[(E)-1-[4-[(2-methylphenyl)methoxy]phenyl]ethylideneamino]oxamide
CID 19659738

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-N'-[(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-N'-[(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide (CID 19660559) is N-(4-bromo-2-fluorophenyl)-N'-[(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-N'-[(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-N'-[(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide is COc1cc(/C(C)=N/NC(=O)C(=O)Nc2ccc(Br)cc2F)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-N'-[(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide?
The InChIKey is RVWPXGRCSOAQOY-IPPBACCNSA-N. The full InChI is InChI=1S/C24H20BrClFN3O4/c1-14(29-30-24(32)23(31)28-20-9-6-17(25)12-19(20)27)16-5-10-21(22(11-16)33-2)34-13-15-3-7-18(26)8-4-15/h3-12H,13H2,1-2H3,(H,28,31)(H,30,32)/b29-14+.
What are the key properties of N-(4-bromo-2-fluorophenyl)-N'-[(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide?
N-(4-bromo-2-fluorophenyl)-N'-[(E)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide has a molecular weight of 548.80 g/mol, XLogP of 5.31, 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)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]oxamide is sourced from PubChem (CID 19660559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).