[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate

C24H28ClNO5 — CID 16556563

IUPAC[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OCC(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C24H28ClNO5/c1-16-14-18(25)9-12-21(16)30-13-5-6-22(28)31-15-20(27)17-7-10-19(11-8-17)26-23(29)24(2,3)4/h7-12,14H,5-6,13,15H2,1-4H3,(H,26,29)
InChIKeyBRUDDBMPZMNVIO-UHFFFAOYSA-N
MW445.94 g/mol
LogP5.22
Rot. Bonds9

About [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 16556563) has the molecular formula C24H28ClNO5 and a molecular weight of 445.94 g/mol. Its IUPAC name is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID16556563
Molecular FormulaC24H28ClNO5
Molecular Weight445.94 g/mol
Exact Mass445.17
IUPAC Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OCC(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C24H28ClNO5/c1-16-14-18(25)9-12-21(16)30-13-5-6-22(28)31-15-20(27)17-7-10-19(11-8-17)26-23(29)24(2,3)4/h7-12,14H,5-6,13,15H2,1-4H3,(H,26,29)
InChIKeyBRUDDBMPZMNVIO-UHFFFAOYSA-N
XLogP5.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.94
LogP ≤ 55.22
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

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 16556562
[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 2517583
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31657210
4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 5198436
N-(4-bromophenyl)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4174963
2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 169177778
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 17260200
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 55314951
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 9019075
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 2386650

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate (CID 16556563) is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate is Cc1cc(Cl)ccc1OCCCC(=O)OCC(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is BRUDDBMPZMNVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO5/c1-16-14-18(25)9-12-21(16)30-13-5-6-22(28)31-15-20(27)17-7-10-19(11-8-17)26-23(29)24(2,3)4/h7-12,14H,5-6,13,15H2,1-4H3,(H,26,29).
What are the key properties of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 445.94 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 16556563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).