[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate

C22H23Cl2NO5 — CID 16556562

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H23Cl2NO5/c1-2-4-21(27)25-17-9-6-15(7-10-17)19(26)14-30-22(28)5-3-12-29-20-11-8-16(23)13-18(20)24/h6-11,13H,2-5,12,14H2,1H3,(H,25,27)
InChIKeyATKKLMSNVGGQRE-UHFFFAOYSA-N
MW452.33 g/mol
LogP5.32
Rot. Bonds11

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 16556562) has the molecular formula C22H23Cl2NO5 and a molecular weight of 452.33 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
PubChem CID16556562
Molecular FormulaC22H23Cl2NO5
Molecular Weight452.33 g/mol
Exact Mass451.10
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H23Cl2NO5/c1-2-4-21(27)25-17-9-6-15(7-10-17)19(26)14-30-22(28)5-3-12-29-20-11-8-16(23)13-18(20)24/h6-11,13H,2-5,12,14H2,1H3,(H,25,27)
InChIKeyATKKLMSNVGGQRE-UHFFFAOYSA-N
XLogP5.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.33
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 2357919
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7431944
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 16556563
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 17260200
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 26968947
butyl 4-[[4-[2-(4-chlorophenyl)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 2883144
N-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]pentanamide
CID 4926287
4-[4-(2,4-dichlorophenoxy)butanoylamino]-N-(2-methoxyethyl)benzamide
CID 17218213
pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate
CID 19169101
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16556641
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664205
N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]benzamide
CID 17235361

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate (CID 16556562) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate is CCCC(=O)Nc1ccc(C(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is ATKKLMSNVGGQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO5/c1-2-4-21(27)25-17-9-6-15(7-10-17)19(26)14-30-22(28)5-3-12-29-20-11-8-16(23)13-18(20)24/h6-11,13H,2-5,12,14H2,1H3,(H,25,27).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 452.33 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 16556562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).