[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate

C20H17Cl2N3O3 — CID 23832049

IUPAC[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H17Cl2N3O3/c1-2-17(19(26)25-16-10-14(21)9-15(22)11-16)28-20(27)13-5-3-12(4-6-13)18-23-7-8-24-18/h3-11,17H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyCNTRZVSTVJJVML-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.96
Rot. Bonds6

About [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate

[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate (PubChem CID 23832049) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
PubChem CID23832049
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H17Cl2N3O3/c1-2-17(19(26)25-16-10-14(21)9-15(22)11-16)28-20(27)13-5-3-12(4-6-13)18-23-7-8-24-18/h3-11,17H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyCNTRZVSTVJJVML-UHFFFAOYSA-N
XLogP4.96
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-chloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23972249
(1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate
CID 23916279
[1-(4-carbamoylanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23860488
[1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23831769
[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23916282
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23802999
[1-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 25037145
[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860479
4-[2-[4-(1H-imidazol-2-yl)benzoyl]oxypropanoylamino]benzoic acid
CID 23943930
(2R)-N-[4-(1H-imidazol-2-yl)phenyl]-2-methylbutanamide
CID 95687743
(1-carbazol-9-yl-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate
CID 23888126
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751650

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The IUPAC name of [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate (CID 23832049) is [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate.
What is the SMILES notation for [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The canonical SMILES for [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate is CCC(OC(=O)c1ccc(-c2ncc[nH]2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
The InChIKey is CNTRZVSTVJJVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-2-17(19(26)25-16-10-14(21)9-15(22)11-16)28-20(27)13-5-3-12(4-6-13)18-23-7-8-24-18/h3-11,17H,2H2,1H3,(H,23,24)(H,25,26).
What are the key properties of [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate?
[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate has a molecular weight of 418.28 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 4-(1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23832049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).