[2-(4-chloroanilino)-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

C20H18ClN3O3 — CID 23744272

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
SMILESCc1nc(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3)cc2)[nH]c1C
InChIInChI=1S/C20H18ClN3O3/c1-12-13(2)23-19(22-12)14-3-5-15(6-4-14)20(26)27-11-18(25)24-17-9-7-16(21)8-10-17/h3-10H,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyAFILRTSIYVWERN-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.14
Rot. Bonds5

About [2-(4-chloroanilino)-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

[2-(4-chloroanilino)-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (PubChem CID 23744272) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
PubChem CID23744272
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
SMILESCc1nc(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3)cc2)[nH]c1C
InChIInChI=1S/C20H18ClN3O3/c1-12-13(2)23-19(22-12)14-3-5-15(6-4-14)20(26)27-11-18(25)24-17-9-7-16(21)8-10-17/h3-10H,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyAFILRTSIYVWERN-UHFFFAOYSA-N
XLogP4.14
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983
[2-(4-chloroanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 7574746
[2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
CID 19059171
[2-(4-chloroanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate
CID 55835848
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 7797485
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-(4-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744300
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-chlorobenzoate
CID 2444631
[1-(4-bromoanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23745033
[2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23802761
[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589725

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (CID 23744272) is [2-(4-chloroanilino)-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is Cc1nc(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3)cc2)[nH]c1C.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The InChIKey is AFILRTSIYVWERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-12-13(2)23-19(22-12)14-3-5-15(6-4-14)20(26)27-11-18(25)24-17-9-7-16(21)8-10-17/h3-10H,11H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
[2-(4-chloroanilino)-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate has a molecular weight of 383.84 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23744272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).