4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-(3-phenoxypropyl)-1,3-oxazole

C22H20ClN3O2 — CID 11731968

IUPAC4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-(3-phenoxypropyl)-1,3-oxazole
SMILESCc1nccn1-c1nc(-c2ccc(Cl)cc2)c(CCCOc2ccccc2)o1
InChIInChI=1S/C22H20ClN3O2/c1-16-24-13-14-26(16)22-25-21(17-9-11-18(23)12-10-17)20(28-22)8-5-15-27-19-6-3-2-4-7-19/h2-4,6-7,9-14H,5,8,15H2,1H3
InChIKeyUWFFJYRKWHLZOH-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.50
Rot. Bonds7

About 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-(3-phenoxypropyl)-1,3-oxazole

4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-(3-phenoxypropyl)-1,3-oxazole (PubChem CID 11731968) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-(3-phenoxypropyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-(3-phenoxypropyl)-1,3-oxazole
PubChem CID11731968
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-(3-phenoxypropyl)-1,3-oxazole
SMILESCc1nccn1-c1nc(-c2ccc(Cl)cc2)c(CCCOc2ccccc2)o1
InChIInChI=1S/C22H20ClN3O2/c1-16-24-13-14-26(16)22-25-21(17-9-11-18(23)12-10-17)20(28-22)8-5-15-27-19-6-3-2-4-7-19/h2-4,6-7,9-14H,5,8,15H2,1H3
InChIKeyUWFFJYRKWHLZOH-UHFFFAOYSA-N
XLogP5.50
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.50
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-phenoxypropyl)-1,3-oxazole?
The IUPAC name of 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-(3-phenoxypropyl)-1,3-oxazole (CID 11731968) is 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-(3-phenoxypropyl)-1,3-oxazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-(3-phenoxypropyl)-1,3-oxazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-(3-phenoxypropyl)-1,3-oxazole is Cc1nccn1-c1nc(-c2ccc(Cl)cc2)c(CCCOc2ccccc2)o1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-(3-phenoxypropyl)-1,3-oxazole?
The InChIKey is UWFFJYRKWHLZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-16-24-13-14-26(16)22-25-21(17-9-11-18(23)12-10-17)20(28-22)8-5-15-27-19-6-3-2-4-7-19/h2-4,6-7,9-14H,5,8,15H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-(3-phenoxypropyl)-1,3-oxazole?
4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-5-(3-phenoxypropyl)-1,3-oxazole has a molecular weight of 393.87 g/mol, XLogP of 5.50, 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-phenoxypropyl)-1,3-oxazole is sourced from PubChem (CID 11731968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).