4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-(2,4,6-trimethylphenoxy)propyl]-1,3-oxazole

C25H26ClN3O2 — CID 18174698

IUPAC4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-(2,4,6-trimethylphenoxy)propyl]-1,3-oxazole
SMILESCc1cc(C)c(OCCCc2oc(-n3ccnc3C)nc2-c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C25H26ClN3O2/c1-16-14-17(2)24(18(3)15-16)30-13-5-6-22-23(20-7-9-21(26)10-8-20)28-25(31-22)29-12-11-27-19(29)4/h7-12,14-15H,5-6,13H2,1-4H3
InChIKeyFWJWNKJSXSXMTG-UHFFFAOYSA-N
MW435.96 g/mol
LogP6.43
Rot. Bonds7

About 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-(2,4,6-trimethylphenoxy)propyl]-1,3-oxazole

4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-(2,4,6-trimethylphenoxy)propyl]-1,3-oxazole (PubChem CID 18174698) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-(2,4,6-trimethylphenoxy)propyl]-1,3-oxazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-(2,4,6-trimethylphenoxy)propyl]-1,3-oxazole
PubChem CID18174698
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-(2,4,6-trimethylphenoxy)propyl]-1,3-oxazole
SMILESCc1cc(C)c(OCCCc2oc(-n3ccnc3C)nc2-c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C25H26ClN3O2/c1-16-14-17(2)24(18(3)15-16)30-13-5-6-22-23(20-7-9-21(26)10-8-20)28-25(31-22)29-12-11-27-19(29)4/h7-12,14-15H,5-6,13H2,1-4H3
InChIKeyFWJWNKJSXSXMTG-UHFFFAOYSA-N
XLogP6.43
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-(2,4,6-trimethylphenoxy)propyl]-1,3-oxazole?
The IUPAC name of 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-(2,4,6-trimethylphenoxy)propyl]-1,3-oxazole (CID 18174698) is 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-(2,4,6-trimethylphenoxy)propyl]-1,3-oxazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-(2,4,6-trimethylphenoxy)propyl]-1,3-oxazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-(2,4,6-trimethylphenoxy)propyl]-1,3-oxazole is Cc1cc(C)c(OCCCc2oc(-n3ccnc3C)nc2-c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-(2,4,6-trimethylphenoxy)propyl]-1,3-oxazole?
The InChIKey is FWJWNKJSXSXMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-16-14-17(2)24(18(3)15-16)30-13-5-6-22-23(20-7-9-21(26)10-8-20)28-25(31-22)29-12-11-27-19(29)4/h7-12,14-15H,5-6,13H2,1-4H3.
What are the key properties of 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-(2,4,6-trimethylphenoxy)propyl]-1,3-oxazole?
4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-(2,4,6-trimethylphenoxy)propyl]-1,3-oxazole has a molecular weight of 435.96 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-[3-(2,4,6-trimethylphenoxy)propyl]-1,3-oxazole is sourced from PubChem (CID 18174698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).