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

C25H22BrClFN3O4 — CID 19658648

IUPACN'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)cc(Br)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C25H22BrClFN3O4/c1-3-34-22-12-16(11-19(26)23(22)35-14-18-20(27)5-4-6-21(18)28)13-29-31-25(33)24(32)30-17-9-7-15(2)8-10-17/h4-13H,3,14H2,1-2H3,(H,30,32)(H,31,33)/b29-13+
InChIKeyQGVQDROTBPLFMR-VFLNYLIXSA-N
MW562.82 g/mol
LogP5.62
Rot. Bonds8

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

N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide (PubChem CID 19658648) has the molecular formula C25H22BrClFN3O4 and a molecular weight of 562.82 g/mol. Its IUPAC name is N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
PubChem CID19658648
Molecular FormulaC25H22BrClFN3O4
Molecular Weight562.82 g/mol
Exact Mass561.05
IUPAC NameN'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
SMILESCCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)cc(Br)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C25H22BrClFN3O4/c1-3-34-22-12-16(11-19(26)23(22)35-14-18-20(27)5-4-6-21(18)28)13-29-31-25(33)24(32)30-17-9-7-15(2)8-10-17/h4-13H,3,14H2,1-2H3,(H,30,32)(H,31,33)/b29-13+
InChIKeyQGVQDROTBPLFMR-VFLNYLIXSA-N
XLogP5.62
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.82
LogP ≤ 55.62
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-(3,5-dichlorophenyl)oxamide
CID 19661069
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'-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 4072361
N'-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 19661748
N'-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide
CID 19659742
N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide
CID 5058990
N'-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-bromophenyl)oxamide
CID 4169459
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'-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-[4-(cyanomethyl)phenyl]oxamide
CID 3381178

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide?
The IUPAC name of N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide (CID 19658648) is N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide.
What is the SMILES notation for N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide?
The canonical SMILES for N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide is CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)cc(Br)c1OCc1c(F)cccc1Cl.
What is the InChIKey of N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide?
The InChIKey is QGVQDROTBPLFMR-VFLNYLIXSA-N. The full InChI is InChI=1S/C25H22BrClFN3O4/c1-3-34-22-12-16(11-19(26)23(22)35-14-18-20(27)5-4-6-21(18)28)13-29-31-25(33)24(32)30-17-9-7-15(2)8-10-17/h4-13H,3,14H2,1-2H3,(H,30,32)(H,31,33)/b29-13+.
What are the key properties of N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide?
N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide has a molecular weight of 562.82 g/mol, XLogP of 5.62, 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-(4-methylphenyl)oxamide is sourced from PubChem (CID 19658648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).