[2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane

C17H21Cl2NO5 — CID 168948528

IUPAC[2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane
SMILESCC.CC(=O)OCC(=O)Nc1c(C)c(C(=O)Cl)c(C)c(C(=O)Cl)c1C
InChIInChI=1S/C15H15Cl2NO5.C2H6/c1-6-11(14(16)21)7(2)13(8(3)12(6)15(17)22)18-10(20)5-23-9(4)19;1-2/h5H2,1-4H3,(H,18,20);1-2H3
InChIKeyBJZCCDNFIIMWQQ-UHFFFAOYSA-N
MW390.26 g/mol
LogP3.90
Rot. Bonds5

About [2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane

[2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane (PubChem CID 168948528) has the molecular formula C17H21Cl2NO5 and a molecular weight of 390.26 g/mol. Its IUPAC name is [2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane.

Molecular Properties

Compound Name[2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane
PubChem CID168948528
Molecular FormulaC17H21Cl2NO5
Molecular Weight390.26 g/mol
Exact Mass389.08
IUPAC Name[2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane
SMILESCC.CC(=O)OCC(=O)Nc1c(C)c(C(=O)Cl)c(C)c(C(=O)Cl)c1C
InChIInChI=1S/C15H15Cl2NO5.C2H6/c1-6-11(14(16)21)7(2)13(8(3)12(6)15(17)22)18-10(20)5-23-9(4)19;1-2/h5H2,1-4H3,(H,18,20);1-2H3
InChIKeyBJZCCDNFIIMWQQ-UHFFFAOYSA-N
XLogP3.90
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyloxy-2-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4-diiodo-6-methylbenzoyl]amino]propyl] acetate
CID 163978188
[2-(3,5-dicarbonochloridoyl-N,2,4,6-tetramethylanilino)-2-oxoethyl] acetate
CID 143801976
[2-(2,6-dimethylanilino)-2-oxoethyl] acetate
CID 716418
[2-(3,5-dicarbonochloridoyl-2,4,6-triiodoanilino)-2-oxoethyl] propanoate
CID 88753858
[2-(iodoamino)-2-oxoethyl] acetate
CID 153083869
[2-[3-carbonochloridoyl-5-[(2,2-dimethyl-1,3-dioxol-4-yl)methylcarbamoyl]-2,4,6-triiodoanilino]-2-oxoethyl] acetate
CID 141232571
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] acetate
CID 2109366
3-[3,5-bis[(2-acetyloxyacetyl)amino]-2,4,6-triiodophenyl]propanoate
CID 18429372
[3-[(2-acetyloxyacetyl)amino]-5-[[1,3-diacetyloxy-2-(acetyloxymethyl)propan-2-yl]carbamoyl]-2,4,6-triiodophenyl]methyl acetate
CID 18429278
[2-(3-methylanilino)-2-oxoethyl] acetate
CID 531943
2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride
CID 58140419
1-N,3-N-bis(2-aminoethyl)-5-[[3-[3,5-bis(2-aminoethylcarbamoyl)-2,4,6-trimethylanilino]-3-oxopropanoyl]amino]-2,4,6-trimethylbenzene-1,3-dicarboxamide
CID 178160691

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane?
The IUPAC name of [2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane (CID 168948528) is [2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane.
What is the SMILES notation for [2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane?
The canonical SMILES for [2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane is CC.CC(=O)OCC(=O)Nc1c(C)c(C(=O)Cl)c(C)c(C(=O)Cl)c1C.
What is the InChIKey of [2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane?
The InChIKey is BJZCCDNFIIMWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO5.C2H6/c1-6-11(14(16)21)7(2)13(8(3)12(6)15(17)22)18-10(20)5-23-9(4)19;1-2/h5H2,1-4H3,(H,18,20);1-2H3.
What are the key properties of [2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane?
[2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane has a molecular weight of 390.26 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dicarbonochloridoyl-2,4,6-trimethylanilino)-2-oxoethyl] acetate;ethane is sourced from PubChem (CID 168948528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).