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

C22H18Cl2FN3O2 — CID 18174737

IUPAC5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazole
SMILESCc1nccn1-c1nc(-c2ccc(Cl)cc2)c(CCCOc2ccc(Cl)c(F)c2)o1
InChIInChI=1S/C22H18Cl2FN3O2/c1-14-26-10-11-28(14)22-27-21(15-4-6-16(23)7-5-15)20(30-22)3-2-12-29-17-8-9-18(24)19(25)13-17/h4-11,13H,2-3,12H2,1H3
InChIKeyKWZWDQSIDDPVTI-UHFFFAOYSA-N
MW446.31 g/mol
LogP6.29
Rot. Bonds7

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

5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazole (PubChem CID 18174737) 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-methylimidazol-1-yl)-1,3-oxazole.

Molecular Properties

Compound Name5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazole
PubChem CID18174737
Molecular FormulaC22H18Cl2FN3O2
Molecular Weight446.31 g/mol
Exact Mass445.08
IUPAC Name5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazole
SMILESCc1nccn1-c1nc(-c2ccc(Cl)cc2)c(CCCOc2ccc(Cl)c(F)c2)o1
InChIInChI=1S/C22H18Cl2FN3O2/c1-14-26-10-11-28(14)22-27-21(15-4-6-16(23)7-5-15)20(30-22)3-2-12-29-17-8-9-18(24)19(25)13-17/h4-11,13H,2-3,12H2,1H3
InChIKeyKWZWDQSIDDPVTI-UHFFFAOYSA-N
XLogP6.29
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.31
LogP ≤ 56.29
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 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazole?
The IUPAC name of 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazole (CID 18174737) is 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazole.
What is the SMILES notation for 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazole?
The canonical SMILES for 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazole is Cc1nccn1-c1nc(-c2ccc(Cl)cc2)c(CCCOc2ccc(Cl)c(F)c2)o1.
What is the InChIKey of 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazole?
The InChIKey is KWZWDQSIDDPVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O2/c1-14-26-10-11-28(14)22-27-21(15-4-6-16(23)7-5-15)20(30-22)3-2-12-29-17-8-9-18(24)19(25)13-17/h4-11,13H,2-3,12H2,1H3.
What are the key properties of 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazole?
5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazole has a molecular weight of 446.31 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloro-3-fluorophenoxy)propyl]-4-(4-chlorophenyl)-2-(2-methylimidazol-1-yl)-1,3-oxazole is sourced from PubChem (CID 18174737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).