[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate

C21H24ClNO3 — CID 7235492

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2c(C)c(C)c(C)c(C)c2C)cc1Cl
InChIInChI=1S/C21H24ClNO3/c1-11-7-8-17(9-18(11)22)23-19(24)10-26-21(25)20-15(5)13(3)12(2)14(4)16(20)6/h7-9H,10H2,1-6H3,(H,23,24)
InChIKeyNJABDIZEFUOSSP-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.99
Rot. Bonds4

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate (PubChem CID 7235492) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
PubChem CID7235492
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2c(C)c(C)c(C)c(C)c2C)cc1Cl
InChIInChI=1S/C21H24ClNO3/c1-11-7-8-17(9-18(11)22)23-19(24)10-26-21(25)20-15(5)13(3)12(2)14(4)16(20)6/h7-9H,10H2,1-6H3,(H,23,24)
InChIKeyNJABDIZEFUOSSP-UHFFFAOYSA-N
XLogP4.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate with MolForge

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723787
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634724
4-O-[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198709
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2715202
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488916
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8905906
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7671109
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4801727
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 35986859
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633182
2-(4-chloro-2,6-dimethylphenoxy)-N-(3-chloro-4-methylphenyl)acetamide
CID 7900401
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2397397

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate (CID 7235492) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate is Cc1ccc(NC(=O)COC(=O)c2c(C)c(C)c(C)c(C)c2C)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate?
The InChIKey is NJABDIZEFUOSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-11-7-8-17(9-18(11)22)23-19(24)10-26-21(25)20-15(5)13(3)12(2)14(4)16(20)6/h7-9H,10H2,1-6H3,(H,23,24).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate has a molecular weight of 373.88 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate is sourced from PubChem (CID 7235492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).