[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate

C19H19F2NO4 — CID 9200279

IUPAC[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCc1ccc(OCCNC(=O)COC(=O)c2ccc(F)cc2F)c(C)c1
InChIInChI=1S/C19H19F2NO4/c1-12-3-6-17(13(2)9-12)25-8-7-22-18(23)11-26-19(24)15-5-4-14(20)10-16(15)21/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,23)
InChIKeySWTVDPWSXHCNII-UHFFFAOYSA-N
MW363.36 g/mol
LogP2.93
Rot. Bonds7

About [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate

[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 9200279) has the molecular formula C19H19F2NO4 and a molecular weight of 363.36 g/mol. Its IUPAC name is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID9200279
Molecular FormulaC19H19F2NO4
Molecular Weight363.36 g/mol
Exact Mass363.13
IUPAC Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCc1ccc(OCCNC(=O)COC(=O)c2ccc(F)cc2F)c(C)c1
InChIInChI=1S/C19H19F2NO4/c1-12-3-6-17(13(2)9-12)25-8-7-22-18(23)11-26-19(24)15-5-4-14(20)10-16(15)21/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,23)
InChIKeySWTVDPWSXHCNII-UHFFFAOYSA-N
XLogP2.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 52.93
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-(2,4-dimethylphenoxy)ethyl]-2-(2-fluorophenoxy)acetamide
CID 9011621
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate
CID 9201972
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 9203133
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 9009190
4-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-2-fluorobenzamide
CID 8531985
4-bromo-N-[2-(2,4-dimethylphenoxy)ethyl]-2-fluorobenzamide
CID 8531936
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 9008510
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079295
[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 18198635
2-(4-chlorophenoxy)-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide
CID 9194409
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349892

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate (CID 9200279) is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate is Cc1ccc(OCCNC(=O)COC(=O)c2ccc(F)cc2F)c(C)c1.
What is the InChIKey of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is SWTVDPWSXHCNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO4/c1-12-3-6-17(13(2)9-12)25-8-7-22-18(23)11-26-19(24)15-5-4-14(20)10-16(15)21/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,23).
What are the key properties of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate?
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 363.36 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 9200279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).