4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide

C21H23Cl2NO4 — CID 60566414

IUPAC4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)NCCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H23Cl2NO4/c1-14(25)15-8-9-19(20(13-15)27-2)28-12-4-7-21(26)24-11-10-16-17(22)5-3-6-18(16)23/h3,5-6,8-9,13H,4,7,10-12H2,1-2H3,(H,24,26)
InChIKeyJPHHUMMATOQYCR-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.72
Rot. Bonds10

About 4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide

4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide (PubChem CID 60566414) has the molecular formula C21H23Cl2NO4 and a molecular weight of 424.32 g/mol. Its IUPAC name is 4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide
PubChem CID60566414
Molecular FormulaC21H23Cl2NO4
Molecular Weight424.32 g/mol
Exact Mass423.10
IUPAC Name4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)NCCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H23Cl2NO4/c1-14(25)15-8-9-19(20(13-15)27-2)28-12-4-7-21(26)24-11-10-16-17(22)5-3-6-18(16)23/h3,5-6,8-9,13H,4,7,10-12H2,1-2H3,(H,24,26)
InChIKeyJPHHUMMATOQYCR-UHFFFAOYSA-N
XLogP4.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]ethyl]-4-chlorobenzamide
CID 55761848
4-(4-acetyl-2-methoxyphenoxy)-N'-[4-(2,4-dichlorophenoxy)butanoyl]butanehydrazide
CID 55741701
4-(4-acetyl-2-methoxyphenoxy)-N-(4-amino-3,5-dichlorophenyl)butanamide
CID 55789835
3-(2,6-dichlorophenyl)-N-[3-(3,4-dimethoxyphenyl)propyl]propanamide
CID 100603372
4-(4-acetyl-2-methoxyphenoxy)-N-[3-[ethylsulfonyl(methyl)amino]propyl]butanamide
CID 55749212
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2709028
4-(4-acetyl-2-methoxyphenoxy)-N-[4-(4-methylpiperidin-1-yl)butyl]butanamide
CID 55743530
4-(4-acetyl-2-methoxyphenoxy)-N-(2-aminophenyl)butanamide
CID 119422412
2-(4-acetyl-2-methoxyphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 17413856
4-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-N-propylbenzamide
CID 55894328
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 18161532
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide?
The IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide (CID 60566414) is 4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide.
What is the SMILES notation for 4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide?
The canonical SMILES for 4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide is COc1cc(C(C)=O)ccc1OCCCC(=O)NCCc1c(Cl)cccc1Cl.
What is the InChIKey of 4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide?
The InChIKey is JPHHUMMATOQYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO4/c1-14(25)15-8-9-19(20(13-15)27-2)28-12-4-7-21(26)24-11-10-16-17(22)5-3-6-18(16)23/h3,5-6,8-9,13H,4,7,10-12H2,1-2H3,(H,24,26).
What are the key properties of 4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide?
4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide has a molecular weight of 424.32 g/mol, XLogP of 4.72, 10 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-[2-(2,6-dichlorophenyl)ethyl]butanamide is sourced from PubChem (CID 60566414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).