4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid

C24H17FN2O4 — CID 3905036

IUPAC4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid
SMILESN#CC(=Cc1ccccc1OCC(=O)Nc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H17FN2O4/c25-20-9-11-21(12-10-20)27-23(28)15-31-22-4-2-1-3-18(22)13-19(14-26)16-5-7-17(8-6-16)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30)
InChIKeySANYGQJJLYGPOS-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.61
Rot. Bonds7

About 4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid

4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid (PubChem CID 3905036) has the molecular formula C24H17FN2O4 and a molecular weight of 416.41 g/mol. Its IUPAC name is 4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid
PubChem CID3905036
Molecular FormulaC24H17FN2O4
Molecular Weight416.41 g/mol
Exact Mass416.12
IUPAC Name4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid
SMILESN#CC(=Cc1ccccc1OCC(=O)Nc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H17FN2O4/c25-20-9-11-21(12-10-20)27-23(28)15-31-22-4-2-1-3-18(22)13-19(14-26)16-5-7-17(8-6-16)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30)
InChIKeySANYGQJJLYGPOS-UHFFFAOYSA-N
XLogP4.61
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
N-(4-chlorophenyl)-2-[2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetamide
CID 126277370
(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 6089228
2-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 21375434
2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126396068
3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 900818
2-[4-(2-cyano-2-phenylethenyl)-2-methoxyphenoxy]-N-phenylacetamide
CID 3822178
2-[2-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 2201325
2-(2-aminophenoxy)-N-(4-fluorophenyl)acetamide
CID 16789642
4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912238

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid (CID 3905036) is 4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid is N#CC(=Cc1ccccc1OCC(=O)Nc1ccc(F)cc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid?
The InChIKey is SANYGQJJLYGPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O4/c25-20-9-11-21(12-10-20)27-23(28)15-31-22-4-2-1-3-18(22)13-19(14-26)16-5-7-17(8-6-16)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30).
What are the key properties of 4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid?
4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 416.41 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyano-2-[2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 3905036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).