N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide

C23H16Br2Cl2FN3O4 — CID 5058990

IUPACN'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2ccc(Br)cc2F)cc(Br)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H16Br2Cl2FN3O4/c1-34-20-8-12(7-15(25)21(20)35-11-14-16(26)3-2-4-17(14)27)10-29-31-23(33)22(32)30-19-6-5-13(24)9-18(19)28/h2-10H,11H2,1H3,(H,30,32)(H,31,33)
InChIKeyKVOWRLMYWRRLPL-UHFFFAOYSA-N
MW648.11 g/mol
LogP6.33
Rot. Bonds7

About N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide

N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide (PubChem CID 5058990) has the molecular formula C23H16Br2Cl2FN3O4 and a molecular weight of 648.11 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide.

Molecular Properties

Compound NameN'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide
PubChem CID5058990
Molecular FormulaC23H16Br2Cl2FN3O4
Molecular Weight648.11 g/mol
Exact Mass644.89
IUPAC NameN'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2ccc(Br)cc2F)cc(Br)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C23H16Br2Cl2FN3O4/c1-34-20-8-12(7-15(25)21(20)35-11-14-16(26)3-2-4-17(14)27)10-29-31-23(33)22(32)30-19-6-5-13(24)9-18(19)28/h2-10H,11H2,1H3,(H,30,32)(H,31,33)
InChIKeyKVOWRLMYWRRLPL-UHFFFAOYSA-N
XLogP6.33
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.11
LogP ≤ 56.33
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-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide
CID 19659955
N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 4255689
methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
CID 5009663
N'-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 4072886
ethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
CID 6299739
N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide
CID 17052842
N'-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 19659254
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-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 19658648
N-(4-bromo-2-fluorophenyl)-N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 3345928
N-(4-bromo-2-fluorophenyl)-N'-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 19660335
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 4090706

Frequently Asked Questions

What is the IUPAC name of N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide?
The IUPAC name of N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide (CID 5058990) is N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide.
What is the SMILES notation for N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide?
The canonical SMILES for N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide is COc1cc(C=NNC(=O)C(=O)Nc2ccc(Br)cc2F)cc(Br)c1OCc1c(Cl)cccc1Cl.
What is the InChIKey of N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide?
The InChIKey is KVOWRLMYWRRLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2Cl2FN3O4/c1-34-20-8-12(7-15(25)21(20)35-11-14-16(26)3-2-4-17(14)27)10-29-31-23(33)22(32)30-19-6-5-13(24)9-18(19)28/h2-10H,11H2,1H3,(H,30,32)(H,31,33).
What are the key properties of N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide?
N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide has a molecular weight of 648.11 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide is sourced from PubChem (CID 5058990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).