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

C24H18BrCl3FN3O4 — CID 19661069

IUPACN'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)cc(Br)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C24H18BrCl3FN3O4/c1-2-35-21-7-13(6-18(25)22(21)36-12-17-19(28)4-3-5-20(17)29)11-30-32-24(34)23(33)31-16-9-14(26)8-15(27)10-16/h3-11H,2,12H2,1H3,(H,31,33)(H,32,34)/b30-11+
InChIKeyYROPVUBEPGPTEV-KNBZMSCYSA-N
MW617.69 g/mol
LogP6.61
Rot. Bonds8

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

N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide (PubChem CID 19661069) has the molecular formula C24H18BrCl3FN3O4 and a molecular weight of 617.69 g/mol. Its IUPAC name is N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide
PubChem CID19661069
Molecular FormulaC24H18BrCl3FN3O4
Molecular Weight617.69 g/mol
Exact Mass614.95
IUPAC NameN'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)cc(Br)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C24H18BrCl3FN3O4/c1-2-35-21-7-13(6-18(25)22(21)36-12-17-19(28)4-3-5-20(17)29)11-30-32-24(34)23(33)31-16-9-14(26)8-15(27)10-16/h3-11H,2,12H2,1H3,(H,31,33)(H,32,34)/b30-11+
InChIKeyYROPVUBEPGPTEV-KNBZMSCYSA-N
XLogP6.61
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 56.61
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-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 19658648
N'-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 4072886
N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 4255689
N'-[(E)-[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3-chloro-4-fluorophenyl)oxamide
CID 19661630
N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide
CID 19659742
N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 19661748
N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide
CID 5058990
N'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide
CID 3381178
N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide
CID 19659955
N'-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 19659257
N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 19660962
N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide
CID 4169459

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide?
The IUPAC name of N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide (CID 19661069) is N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide.
What is the SMILES notation for N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide?
The canonical SMILES for N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide is CCOc1cc(/C=N/NC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)cc(Br)c1OCc1c(F)cccc1Cl.
What is the InChIKey of N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide?
The InChIKey is YROPVUBEPGPTEV-KNBZMSCYSA-N. The full InChI is InChI=1S/C24H18BrCl3FN3O4/c1-2-35-21-7-13(6-18(25)22(21)36-12-17-19(28)4-3-5-20(17)29)11-30-32-24(34)23(33)31-16-9-14(26)8-15(27)10-16/h3-11H,2,12H2,1H3,(H,31,33)(H,32,34)/b30-11+.
What are the key properties of N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide?
N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide has a molecular weight of 617.69 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide is sourced from PubChem (CID 19661069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).