2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide

C26H18Cl2N6O2 — CID 6876041

IUPAC2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc(Cl)cc1-c1ccnn1-c1ccccc1)N/N=C/c1nc2ccccc2nc1Cl
InChIInChI=1S/C26H18Cl2N6O2/c27-17-10-11-24(19(14-17)23-12-13-30-34(23)18-6-2-1-3-7-18)36-16-25(35)33-29-15-22-26(28)32-21-9-5-4-8-20(21)31-22/h1-15H,16H2,(H,33,35)/b29-15+
InChIKeyAQTWLJIIEHWPSV-WKULSOCRSA-N
MW517.38 g/mol
LogP5.32
Rot. Bonds7

About 2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide

2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide (PubChem CID 6876041) has the molecular formula C26H18Cl2N6O2 and a molecular weight of 517.38 g/mol. Its IUPAC name is 2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide
PubChem CID6876041
Molecular FormulaC26H18Cl2N6O2
Molecular Weight517.38 g/mol
Exact Mass516.09
IUPAC Name2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc(Cl)cc1-c1ccnn1-c1ccccc1)N/N=C/c1nc2ccccc2nc1Cl
InChIInChI=1S/C26H18Cl2N6O2/c27-17-10-11-24(19(14-17)23-12-13-30-34(23)18-6-2-1-3-7-18)36-16-25(35)33-29-15-22-26(28)32-21-9-5-4-8-20(21)31-22/h1-15H,16H2,(H,33,35)/b29-15+
InChIKeyAQTWLJIIEHWPSV-WKULSOCRSA-N
XLogP5.32
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.38
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 44724900
N-[(E)-benzylideneamino]-2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
CID 44722971
N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
CID 44727158
N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-[4-methyl-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
CID 44722959
2-(2,4-dichlorophenoxy)-N-(pyridin-2-ylmethylideneamino)acetamide
CID 639603
N-[(E)-benzylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 6870666
N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 1377609
2-(2-bromo-4-chlorophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135479274
2-(2-chlorophenoxy)-N-[(Z)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]acetamide
CID 50856410
2-(2-tert-butylphenoxy)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]acetamide
CID 7334234
2-(2-tert-butylphenoxy)-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 19165091
N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide
CID 6871759

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide (CID 6876041) is 2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide is O=C(COc1ccc(Cl)cc1-c1ccnn1-c1ccccc1)N/N=C/c1nc2ccccc2nc1Cl.
What is the InChIKey of 2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide?
The InChIKey is AQTWLJIIEHWPSV-WKULSOCRSA-N. The full InChI is InChI=1S/C26H18Cl2N6O2/c27-17-10-11-24(19(14-17)23-12-13-30-34(23)18-6-2-1-3-7-18)36-16-25(35)33-29-15-22-26(28)32-21-9-5-4-8-20(21)31-22/h1-15H,16H2,(H,33,35)/b29-15+.
What are the key properties of 2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide?
2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide has a molecular weight of 517.38 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 6876041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).