[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate

C22H23Cl2NO5 — CID 46818316

IUPAC[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H23Cl2NO5/c1-14(30-21-10-9-18(23)12-19(21)24)22(28)29-13-20(27)17-7-5-16(6-8-17)4-3-11-25-15(2)26/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,25,26)
InChIKeyUWJAZGNLGKISIB-UHFFFAOYSA-N
MW452.33 g/mol
LogP4.26
Rot. Bonds10

About [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate

[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate (PubChem CID 46818316) has the molecular formula C22H23Cl2NO5 and a molecular weight of 452.33 g/mol. Its IUPAC name is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
PubChem CID46818316
Molecular FormulaC22H23Cl2NO5
Molecular Weight452.33 g/mol
Exact Mass451.10
IUPAC Name[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
SMILESCC(=O)NCCCc1ccc(C(=O)COC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H23Cl2NO5/c1-14(30-21-10-9-18(23)12-19(21)24)22(28)29-13-20(27)17-7-5-16(6-8-17)4-3-11-25-15(2)26/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,25,26)
InChIKeyUWJAZGNLGKISIB-UHFFFAOYSA-N
XLogP4.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.33
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenacyl (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 1336816
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862689
[2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862378
(2-amino-2-oxoethyl) (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862593
[2-(methylamino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862401
4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid
CID 43239301
2-(2,4-dichlorophenoxy)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 99993692
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
CID 23764450
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 8978186
[2-(4-chloroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 1322745
[2-(4-chloroanilino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
CID 2927512

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate (CID 46818316) is [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate is CC(=O)NCCCc1ccc(C(=O)COC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is UWJAZGNLGKISIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO5/c1-14(30-21-10-9-18(23)12-19(21)24)22(28)29-13-20(27)17-7-5-16(6-8-17)4-3-11-25-15(2)26/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,25,26).
What are the key properties of [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate?
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 452.33 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 46818316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).