5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole

C22H18Cl2FN3O2 — CID 70113694

IUPAC5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole
SMILESCc1ncc(-c2nc(-c3ccc(Cl)cc3)c(CCCOc3ccc(Cl)c(F)c3)o2)[nH]1
InChIInChI=1S/C22H18Cl2FN3O2/c1-13-26-12-19(27-13)22-28-21(14-4-6-15(23)7-5-14)20(30-22)3-2-10-29-16-8-9-17(24)18(25)11-16/h4-9,11-12H,2-3,10H2,1H3,(H,26,27)
InChIKeyOFMWDHIKXCJUKV-UHFFFAOYSA-N
MW446.31 g/mol
LogP6.50
Rot. Bonds7

About 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole

5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole (PubChem CID 70113694) has the molecular formula C22H18Cl2FN3O2 and a molecular weight of 446.31 g/mol. Its IUPAC name is 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole.

Molecular Properties

Compound Name5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole
PubChem CID70113694
Molecular FormulaC22H18Cl2FN3O2
Molecular Weight446.31 g/mol
Exact Mass445.08
IUPAC Name5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole
SMILESCc1ncc(-c2nc(-c3ccc(Cl)cc3)c(CCCOc3ccc(Cl)c(F)c3)o2)[nH]1
InChIInChI=1S/C22H18Cl2FN3O2/c1-13-26-12-19(27-13)22-28-21(14-4-6-15(23)7-5-14)20(30-22)3-2-10-29-16-8-9-17(24)18(25)11-16/h4-9,11-12H,2-3,10H2,1H3,(H,26,27)
InChIKeyOFMWDHIKXCJUKV-UHFFFAOYSA-N
XLogP6.50
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.31
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole?
The IUPAC name of 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole (CID 70113694) is 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole.
What is the SMILES notation for 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole?
The canonical SMILES for 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole is Cc1ncc(-c2nc(-c3ccc(Cl)cc3)c(CCCOc3ccc(Cl)c(F)c3)o2)[nH]1.
What is the InChIKey of 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole?
The InChIKey is OFMWDHIKXCJUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O2/c1-13-26-12-19(27-13)22-28-21(14-4-6-15(23)7-5-14)20(30-22)3-2-10-29-16-8-9-17(24)18(25)11-16/h4-9,11-12H,2-3,10H2,1H3,(H,26,27).
What are the key properties of 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole?
5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole has a molecular weight of 446.31 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methyl-1H-imidazol-5-yl)-1,3-oxazole is sourced from PubChem (CID 70113694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).