ethyl 6-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]hexanoate

C21H24ClN3O3 — CID 10993096

IUPACethyl 6-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]hexanoate
SMILESCCOC(=O)CCCCCc1oc(-n2ccnc2C)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O3/c1-3-27-19(26)8-6-4-5-7-18-20(16-9-11-17(22)12-10-16)24-21(28-18)25-14-13-23-15(25)2/h9-14H,3-8H2,1-2H3
InChIKeyRGBGZROKAQQENV-UHFFFAOYSA-N
MW401.89 g/mol
LogP5.16
Rot. Bonds9

About ethyl 6-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]hexanoate

ethyl 6-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]hexanoate (PubChem CID 10993096) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is ethyl 6-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]hexanoate
PubChem CID10993096
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Nameethyl 6-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]hexanoate
SMILESCCOC(=O)CCCCCc1oc(-n2ccnc2C)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O3/c1-3-27-19(26)8-6-4-5-7-18-20(16-9-11-17(22)12-10-16)24-21(28-18)25-14-13-23-15(25)2/h9-14H,3-8H2,1-2H3
InChIKeyRGBGZROKAQQENV-UHFFFAOYSA-N
XLogP5.16
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.89
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]hexanoate?
The IUPAC name of ethyl 6-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]hexanoate (CID 10993096) is ethyl 6-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]hexanoate.
What is the SMILES notation for ethyl 6-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]hexanoate?
The canonical SMILES for ethyl 6-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]hexanoate is CCOC(=O)CCCCCc1oc(-n2ccnc2C)nc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]hexanoate?
The InChIKey is RGBGZROKAQQENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-3-27-19(26)8-6-4-5-7-18-20(16-9-11-17(22)12-10-16)24-21(28-18)25-14-13-23-15(25)2/h9-14H,3-8H2,1-2H3.
What are the key properties of ethyl 6-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]hexanoate?
ethyl 6-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]hexanoate has a molecular weight of 401.89 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazol-5-yl]hexanoate is sourced from PubChem (CID 10993096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).