[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

C22H22ClN3O4 — CID 23744727

IUPAC[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc(-c3nc(C)c(C)[nH]3)cc2)cc1Cl
InChIInChI=1S/C22H22ClN3O4/c1-12-13(2)25-20(24-12)15-5-7-16(8-6-15)22(28)30-14(3)21(27)26-17-9-10-19(29-4)18(23)11-17/h5-11,14H,1-4H3,(H,24,25)(H,26,27)
InChIKeyJLAXWJCJJXMOAJ-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.54
Rot. Bonds6

About [1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (PubChem CID 23744727) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is [1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
PubChem CID23744727
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc(-c3nc(C)c(C)[nH]3)cc2)cc1Cl
InChIInChI=1S/C22H22ClN3O4/c1-12-13(2)25-20(24-12)15-5-7-16(8-6-15)22(28)30-14(3)21(27)26-17-9-10-19(29-4)18(23)11-17/h5-11,14H,1-4H3,(H,24,25)(H,26,27)
InChIKeyJLAXWJCJJXMOAJ-UHFFFAOYSA-N
XLogP4.54
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23887967
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959139
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23860171
methyl 2-[2-[4-(4,5-dimethyl-1H-imidazol-2-yl)benzoyl]oxypropanoylamino]benzoate
CID 23773863
[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23972061
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23943934
[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 1342583
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23943862
[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23888029
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23916287
[1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23745033
[1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23888258

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The IUPAC name of [1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (CID 23744727) is [1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.
What is the SMILES notation for [1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The canonical SMILES for [1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is COc1ccc(NC(=O)C(C)OC(=O)c2ccc(-c3nc(C)c(C)[nH]3)cc2)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The InChIKey is JLAXWJCJJXMOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-12-13(2)25-20(24-12)15-5-7-16(8-6-15)22(28)30-14(3)21(27)26-17-9-10-19(29-4)18(23)11-17/h5-11,14H,1-4H3,(H,24,25)(H,26,27).
What are the key properties of [1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate has a molecular weight of 427.89 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23744727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).