[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate

C20H22ClNO4 — CID 3394111

IUPAC[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ccccc1Cl
InChIInChI=1S/C20H22ClNO4/c1-20(2,3)13-9-10-17(25-4)16(11-13)22-18(23)12-26-19(24)14-7-5-6-8-15(14)21/h5-11H,12H2,1-4H3,(H,22,23)
InChIKeyUUMIZGNZFZNXME-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.44
Rot. Bonds5

About [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate

[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate (PubChem CID 3394111) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate
PubChem CID3394111
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ccccc1Cl
InChIInChI=1S/C20H22ClNO4/c1-20(2,3)13-9-10-17(25-4)16(11-13)22-18(23)12-26-19(24)14-7-5-6-8-15(14)21/h5-11H,12H2,1-4H3,(H,22,23)
InChIKeyUUMIZGNZFZNXME-UHFFFAOYSA-N
XLogP4.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-tert-butyl-2-methoxyphenyl)-2-methoxyacetamide
CID 24657024
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715006
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624069
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 41161591
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2126349
N-(5-tert-butyl-2-methoxyphenyl)-2-(4-chloro-2,5-dimethoxyanilino)acetamide
CID 4885055
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 8002328
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2121145
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2336998
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823508
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2344672
N-(5-tert-butyl-2-methoxyphenyl)-3,3-diphenylpropanamide
CID 2457700

Frequently Asked Questions

What is the IUPAC name of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate?
The IUPAC name of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate (CID 3394111) is [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate.
What is the SMILES notation for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate?
The canonical SMILES for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate is COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ccccc1Cl.
What is the InChIKey of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate?
The InChIKey is UUMIZGNZFZNXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-20(2,3)13-9-10-17(25-4)16(11-13)22-18(23)12-26-19(24)14-7-5-6-8-15(14)21/h5-11H,12H2,1-4H3,(H,22,23).
What are the key properties of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate?
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate has a molecular weight of 375.85 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate is sourced from PubChem (CID 3394111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).