[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate

C22H26ClNO4 — CID 7199851

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)CCCOc2ccc(Cl)c(C)c2)c(C)c1
InChIInChI=1S/C22H26ClNO4/c1-14-10-16(3)22(17(4)11-14)24-20(25)13-28-21(26)6-5-9-27-18-7-8-19(23)15(2)12-18/h7-8,10-12H,5-6,9,13H2,1-4H3,(H,24,25)
InChIKeyGMPJPAPJETWORP-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.91
Rot. Bonds8

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate (PubChem CID 7199851) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate
PubChem CID7199851
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)CCCOc2ccc(Cl)c(C)c2)c(C)c1
InChIInChI=1S/C22H26ClNO4/c1-14-10-16(3)22(17(4)11-14)24-20(25)13-28-21(26)6-5-9-27-18-7-8-19(23)15(2)12-18/h7-8,10-12H,5-6,9,13H2,1-4H3,(H,24,25)
InChIKeyGMPJPAPJETWORP-UHFFFAOYSA-N
XLogP4.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.91
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

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate
CID 7186295
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 7199775
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 7199668
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139489
4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 40715057
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846193
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 7189810
4-(4-chloro-3-methylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 19191212
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-(4-methylphenoxy)butanehydrazide
CID 18268166
N-(4-amino-2-chloro-6-methylphenyl)-2-(4-chloro-3-methylphenoxy)acetamide
CID 100828362
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725051
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate (CID 7199851) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate is Cc1cc(C)c(NC(=O)COC(=O)CCCOc2ccc(Cl)c(C)c2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate?
The InChIKey is GMPJPAPJETWORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-14-10-16(3)22(17(4)11-14)24-20(25)13-28-21(26)6-5-9-27-18-7-8-19(23)15(2)12-18/h7-8,10-12H,5-6,9,13H2,1-4H3,(H,24,25).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate has a molecular weight of 403.91 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate is sourced from PubChem (CID 7199851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).