3-(4-fluorophenyl)-7-(4-methylpyrimidin-5-yl)-1,2-benzoxazole

C18H12FN3O — CID 89478919

IUPAC3-(4-fluorophenyl)-7-(4-methylpyrimidin-5-yl)-1,2-benzoxazole
SMILESCc1ncncc1-c1cccc2c(-c3ccc(F)cc3)noc12
InChIInChI=1S/C18H12FN3O/c1-11-16(9-20-10-21-11)14-3-2-4-15-17(22-23-18(14)15)12-5-7-13(19)8-6-12/h2-10H,1H3
InChIKeyKFNIFOBHNOESTO-UHFFFAOYSA-N
MW305.31 g/mol
LogP4.40
Rot. Bonds2

About 3-(4-fluorophenyl)-7-(4-methylpyrimidin-5-yl)-1,2-benzoxazole

3-(4-fluorophenyl)-7-(4-methylpyrimidin-5-yl)-1,2-benzoxazole (PubChem CID 89478919) has the molecular formula C18H12FN3O and a molecular weight of 305.31 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-(4-methylpyrimidin-5-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-(4-methylpyrimidin-5-yl)-1,2-benzoxazole
PubChem CID89478919
Molecular FormulaC18H12FN3O
Molecular Weight305.31 g/mol
Exact Mass305.10
IUPAC Name3-(4-fluorophenyl)-7-(4-methylpyrimidin-5-yl)-1,2-benzoxazole
SMILESCc1ncncc1-c1cccc2c(-c3ccc(F)cc3)noc12
InChIInChI=1S/C18H12FN3O/c1-11-16(9-20-10-21-11)14-3-2-4-15-17(22-23-18(14)15)12-5-7-13(19)8-6-12/h2-10H,1H3
InChIKeyKFNIFOBHNOESTO-UHFFFAOYSA-N
XLogP4.40
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-(4-methylpyrimidin-5-yl)-1,2-benzoxazole?
The IUPAC name of 3-(4-fluorophenyl)-7-(4-methylpyrimidin-5-yl)-1,2-benzoxazole (CID 89478919) is 3-(4-fluorophenyl)-7-(4-methylpyrimidin-5-yl)-1,2-benzoxazole.
What is the SMILES notation for 3-(4-fluorophenyl)-7-(4-methylpyrimidin-5-yl)-1,2-benzoxazole?
The canonical SMILES for 3-(4-fluorophenyl)-7-(4-methylpyrimidin-5-yl)-1,2-benzoxazole is Cc1ncncc1-c1cccc2c(-c3ccc(F)cc3)noc12.
What is the InChIKey of 3-(4-fluorophenyl)-7-(4-methylpyrimidin-5-yl)-1,2-benzoxazole?
The InChIKey is KFNIFOBHNOESTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O/c1-11-16(9-20-10-21-11)14-3-2-4-15-17(22-23-18(14)15)12-5-7-13(19)8-6-12/h2-10H,1H3.
What are the key properties of 3-(4-fluorophenyl)-7-(4-methylpyrimidin-5-yl)-1,2-benzoxazole?
3-(4-fluorophenyl)-7-(4-methylpyrimidin-5-yl)-1,2-benzoxazole has a molecular weight of 305.31 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-(4-methylpyrimidin-5-yl)-1,2-benzoxazole is sourced from PubChem (CID 89478919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).