[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate

C21H24ClNO5 — CID 41161591

IUPAC[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCOc1cc(OC)c(NC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C21H24ClNO5/c1-21(2,3)14-8-6-13(7-9-14)20(25)28-12-19(24)23-16-10-15(22)17(26-4)11-18(16)27-5/h6-11H,12H2,1-5H3,(H,23,24)
InChIKeyUMRTXOWTLADRFF-UHFFFAOYSA-N
MW405.88 g/mol
LogP4.45
Rot. Bonds6

About [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate

[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate (PubChem CID 41161591) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
PubChem CID41161591
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Name[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCOc1cc(OC)c(NC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C21H24ClNO5/c1-21(2,3)14-8-6-13(7-9-14)20(25)28-12-19(24)23-16-10-15(22)17(26-4)11-18(16)27-5/h6-11H,12H2,1-5H3,(H,23,24)
InChIKeyUMRTXOWTLADRFF-UHFFFAOYSA-N
XLogP4.45
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860657
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23802598
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2344672
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 41173659
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 42089866
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7814936
N-(5-chloro-2,4-dimethoxyphenyl)-2-methoxyacetamide
CID 836298
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate
CID 3394111
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] quinoxaline-2-carboxylate
CID 23859774
[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2535262
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2632423

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate?
The IUPAC name of [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate (CID 41161591) is [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate is COc1cc(OC)c(NC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)cc1Cl.
What is the InChIKey of [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate?
The InChIKey is UMRTXOWTLADRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO5/c1-21(2,3)14-8-6-13(7-9-14)20(25)28-12-19(24)23-16-10-15(22)17(26-4)11-18(16)27-5/h6-11H,12H2,1-5H3,(H,23,24).
What are the key properties of [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate?
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate has a molecular weight of 405.88 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 41161591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).