4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide

C21H22Cl2FNO4 — CID 55738513

IUPAC4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)NC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C21H22Cl2FNO4/c1-12(15-10-18(24)17(23)11-16(15)22)25-21(27)5-4-8-29-19-7-6-14(13(2)26)9-20(19)28-3/h6-7,9-12H,4-5,8H2,1-3H3,(H,25,27)
InChIKeyYODBLINALDZGMV-UHFFFAOYSA-N
MW442.31 g/mol
LogP5.38
Rot. Bonds9

About 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide

4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide (PubChem CID 55738513) has the molecular formula C21H22Cl2FNO4 and a molecular weight of 442.31 g/mol. Its IUPAC name is 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide
PubChem CID55738513
Molecular FormulaC21H22Cl2FNO4
Molecular Weight442.31 g/mol
Exact Mass441.09
IUPAC Name4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)NC(C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C21H22Cl2FNO4/c1-12(15-10-18(24)17(23)11-16(15)22)25-21(27)5-4-8-29-19-7-6-14(13(2)26)9-20(19)28-3/h6-7,9-12H,4-5,8H2,1-3H3,(H,25,27)
InChIKeyYODBLINALDZGMV-UHFFFAOYSA-N
XLogP5.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.31
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide 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

4-(4-acetyl-2-methoxyphenoxy)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]butanamide
CID 51952508
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 112764247
4-(4-acetyl-2-methoxyphenoxy)-N'-[4-(2,4-dichlorophenoxy)butanoyl]butanehydrazide
CID 55741701
2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-N,4-dimethylpentanamide
CID 55750497
4-(4-acetyl-2-methoxyphenoxy)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]butanamide
CID 55892746
4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55790441
7-amino-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]heptanamide;hydrochloride
CID 119686390
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119686394
4-(4-acetyl-2-methoxyphenoxy)-N-(4-amino-3,5-dichlorophenyl)butanamide
CID 55789835
N-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide
CID 55761848
4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide
CID 60566414
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 8795213

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide?
The IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide (CID 55738513) is 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide.
What is the SMILES notation for 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide?
The canonical SMILES for 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide is COc1cc(C(C)=O)ccc1OCCCC(=O)NC(C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide?
The InChIKey is YODBLINALDZGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FNO4/c1-12(15-10-18(24)17(23)11-16(15)22)25-21(27)5-4-8-29-19-7-6-14(13(2)26)9-20(19)28-3/h6-7,9-12H,4-5,8H2,1-3H3,(H,25,27).
What are the key properties of 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide?
4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide has a molecular weight of 442.31 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide is sourced from PubChem (CID 55738513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).