2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide

C23H15ClFN3O4 — CID 124549917

IUPAC2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESN#C/C(=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)c(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H15ClFN3O4/c24-21-11-15(10-17(13-26)16-2-1-3-20(12-16)28(30)31)4-9-22(21)32-14-23(29)27-19-7-5-18(25)6-8-19/h1-12H,14H2,(H,27,29)/b17-10-
InChIKeyUFFQNLWRBHLMLW-YVLHZVERSA-N
MW451.84 g/mol
LogP5.47
Rot. Bonds7

About 2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 124549917) has the molecular formula C23H15ClFN3O4 and a molecular weight of 451.84 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID124549917
Molecular FormulaC23H15ClFN3O4
Molecular Weight451.84 g/mol
Exact Mass451.07
IUPAC Name2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
SMILESN#C/C(=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)c(Cl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H15ClFN3O4/c24-21-11-15(10-17(13-26)16-2-1-3-20(12-16)28(30)31)4-9-22(21)32-14-23(29)27-19-7-5-18(25)6-8-19/h1-12H,14H2,(H,27,29)/b17-10-
InChIKeyUFFQNLWRBHLMLW-YVLHZVERSA-N
XLogP5.47
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.84
LogP ≤ 55.47
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-bromo-4-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 5136904
2-[2-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 2201325
2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126396068
2-[2-chloro-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126257728
2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126375900
2-[2-chloro-4-[2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3894012
(Z)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126274502
N-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide
CID 126277370
(E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549123
2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126375857
(E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 126380601
3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3448728

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 124549917) is 2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide is N#C/C(=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)c(Cl)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is UFFQNLWRBHLMLW-YVLHZVERSA-N. The full InChI is InChI=1S/C23H15ClFN3O4/c24-21-11-15(10-17(13-26)16-2-1-3-20(12-16)28(30)31)4-9-22(21)32-14-23(29)27-19-7-5-18(25)6-8-19/h1-12H,14H2,(H,27,29)/b17-10-.
What are the key properties of 2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide?
2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 451.84 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 124549917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).