5-[(4-tert-butylphenoxy)methyl]-2-(2-chloro-6-fluorophenyl)-4-methyl-1,3-oxazole

C21H21ClFNO2 — CID 18416634

IUPAC5-[(4-tert-butylphenoxy)methyl]-2-(2-chloro-6-fluorophenyl)-4-methyl-1,3-oxazole
SMILESCc1nc(-c2c(F)cccc2Cl)oc1COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H21ClFNO2/c1-13-18(12-25-15-10-8-14(9-11-15)21(2,3)4)26-20(24-13)19-16(22)6-5-7-17(19)23/h5-11H,12H2,1-4H3
InChIKeyHUJQRZKTJRXBOM-UHFFFAOYSA-N
MW373.86 g/mol
LogP6.32
Rot. Bonds4

About 5-[(4-tert-butylphenoxy)methyl]-2-(2-chloro-6-fluorophenyl)-4-methyl-1,3-oxazole

5-[(4-tert-butylphenoxy)methyl]-2-(2-chloro-6-fluorophenyl)-4-methyl-1,3-oxazole (PubChem CID 18416634) has the molecular formula C21H21ClFNO2 and a molecular weight of 373.86 g/mol. Its IUPAC name is 5-[(4-tert-butylphenoxy)methyl]-2-(2-chloro-6-fluorophenyl)-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name5-[(4-tert-butylphenoxy)methyl]-2-(2-chloro-6-fluorophenyl)-4-methyl-1,3-oxazole
PubChem CID18416634
Molecular FormulaC21H21ClFNO2
Molecular Weight373.86 g/mol
Exact Mass373.12
IUPAC Name5-[(4-tert-butylphenoxy)methyl]-2-(2-chloro-6-fluorophenyl)-4-methyl-1,3-oxazole
SMILESCc1nc(-c2c(F)cccc2Cl)oc1COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H21ClFNO2/c1-13-18(12-25-15-10-8-14(9-11-15)21(2,3)4)26-20(24-13)19-16(22)6-5-7-17(19)23/h5-11H,12H2,1-4H3
InChIKeyHUJQRZKTJRXBOM-UHFFFAOYSA-N
XLogP6.32
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.86
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-2-(2-chloro-6-fluorophenyl)-4-methyl-1,3-oxazole?
The IUPAC name of 5-[(4-tert-butylphenoxy)methyl]-2-(2-chloro-6-fluorophenyl)-4-methyl-1,3-oxazole (CID 18416634) is 5-[(4-tert-butylphenoxy)methyl]-2-(2-chloro-6-fluorophenyl)-4-methyl-1,3-oxazole.
What is the SMILES notation for 5-[(4-tert-butylphenoxy)methyl]-2-(2-chloro-6-fluorophenyl)-4-methyl-1,3-oxazole?
The canonical SMILES for 5-[(4-tert-butylphenoxy)methyl]-2-(2-chloro-6-fluorophenyl)-4-methyl-1,3-oxazole is Cc1nc(-c2c(F)cccc2Cl)oc1COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[(4-tert-butylphenoxy)methyl]-2-(2-chloro-6-fluorophenyl)-4-methyl-1,3-oxazole?
The InChIKey is HUJQRZKTJRXBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO2/c1-13-18(12-25-15-10-8-14(9-11-15)21(2,3)4)26-20(24-13)19-16(22)6-5-7-17(19)23/h5-11H,12H2,1-4H3.
What are the key properties of 5-[(4-tert-butylphenoxy)methyl]-2-(2-chloro-6-fluorophenyl)-4-methyl-1,3-oxazole?
5-[(4-tert-butylphenoxy)methyl]-2-(2-chloro-6-fluorophenyl)-4-methyl-1,3-oxazole has a molecular weight of 373.86 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenoxy)methyl]-2-(2-chloro-6-fluorophenyl)-4-methyl-1,3-oxazole is sourced from PubChem (CID 18416634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).