N-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide

C23H16ClN3O4 — CID 126277370

IUPACN-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide
SMILESN#C/C(=C\c1ccccc1OCC(=O)Nc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H16ClN3O4/c24-19-7-9-20(10-8-19)26-23(28)15-31-22-4-2-1-3-17(22)13-18(14-25)16-5-11-21(12-6-16)27(29)30/h1-13H,15H2,(H,26,28)/b18-13+
InChIKeyKLGAKPXRFHMVFX-QGOAFFKASA-N
MW433.85 g/mol
LogP5.33
Rot. Bonds7

About N-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide

N-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide (PubChem CID 126277370) has the molecular formula C23H16ClN3O4 and a molecular weight of 433.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide
PubChem CID126277370
Molecular FormulaC23H16ClN3O4
Molecular Weight433.85 g/mol
Exact Mass433.08
IUPAC NameN-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide
SMILESN#C/C(=C\c1ccccc1OCC(=O)Nc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H16ClN3O4/c24-19-7-9-20(10-8-19)26-23(28)15-31-22-4-2-1-3-17(22)13-18(14-25)16-5-11-21(12-6-16)27(29)30/h1-13H,15H2,(H,26,28)/b18-13+
InChIKeyKLGAKPXRFHMVFX-QGOAFFKASA-N
XLogP5.33
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.85
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 1290809
2-[2-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 1290810
2-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 21375431
4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid
CID 3905036
2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 126214113
2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 126047103
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
CID 126257004
2-[2-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 2201325
3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 4710762
2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 124549917
2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126257728
N-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]oxyacetamide
CID 3953634

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide (CID 126277370) is N-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide is N#C/C(=C\c1ccccc1OCC(=O)Nc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide?
The InChIKey is KLGAKPXRFHMVFX-QGOAFFKASA-N. The full InChI is InChI=1S/C23H16ClN3O4/c24-19-7-9-20(10-8-19)26-23(28)15-31-22-4-2-1-3-17(22)13-18(14-25)16-5-11-21(12-6-16)27(29)30/h1-13H,15H2,(H,26,28)/b18-13+.
What are the key properties of N-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide?
N-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide has a molecular weight of 433.85 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide is sourced from PubChem (CID 126277370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).