[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate

C22H26ClNO7 — CID 41278675

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(Cl)c(OCC(C)C)c(OC)c2)c(OC)c1
InChIInChI=1S/C22H26ClNO7/c1-13(2)11-30-21-16(23)8-14(9-19(21)29-5)22(26)31-12-20(25)24-17-7-6-15(27-3)10-18(17)28-4/h6-10,13H,11-12H2,1-5H3,(H,24,25)
InChIKeyRUDJRYRFOGYPLS-UHFFFAOYSA-N
MW451.90 g/mol
LogP4.20
Rot. Bonds10

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 41278675) has the molecular formula C22H26ClNO7 and a molecular weight of 451.90 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID41278675
Molecular FormulaC22H26ClNO7
Molecular Weight451.90 g/mol
Exact Mass451.14
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(Cl)c(OCC(C)C)c(OC)c2)c(OC)c1
InChIInChI=1S/C22H26ClNO7/c1-13(2)11-30-21-16(23)8-14(9-19(21)29-5)22(26)31-12-20(25)24-17-7-6-15(27-3)10-18(17)28-4/h6-10,13H,11-12H2,1-5H3,(H,24,25)
InChIKeyRUDJRYRFOGYPLS-UHFFFAOYSA-N
XLogP4.20
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate with MolForge

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 7810879
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 7810876
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 41278695
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681395
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 42373924
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 7810848
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654496
[2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253818
N-(2,4-dimethoxyphenyl)-2-(2,4,6-trichlorophenoxy)acetamide
CID 7275265
[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654549
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2500974
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833836

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate (CID 41278675) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate is COc1ccc(NC(=O)COC(=O)c2cc(Cl)c(OCC(C)C)c(OC)c2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is RUDJRYRFOGYPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO7/c1-13(2)11-30-21-16(23)8-14(9-19(21)29-5)22(26)31-12-20(25)24-17-7-6-15(27-3)10-18(17)28-4/h6-10,13H,11-12H2,1-5H3,(H,24,25).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 451.90 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 41278675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).