5-ethyl-2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-1,3-benzoxazole

C21H17FN2O — CID 130185222

IUPAC5-ethyl-2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-1,3-benzoxazole
SMILESCCc1ccc2oc(-c3ccc(-c4ccc(F)nc4)c(C)c3)nc2c1
InChIInChI=1S/C21H17FN2O/c1-3-14-4-8-19-18(11-14)24-21(25-19)15-5-7-17(13(2)10-15)16-6-9-20(22)23-12-16/h4-12H,3H2,1-2H3
InChIKeySQRZNBWEJKNIKE-UHFFFAOYSA-N
MW332.38 g/mol
LogP5.57
Rot. Bonds3

About 5-ethyl-2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-1,3-benzoxazole

5-ethyl-2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-1,3-benzoxazole (PubChem CID 130185222) has the molecular formula C21H17FN2O and a molecular weight of 332.38 g/mol. Its IUPAC name is 5-ethyl-2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethyl-2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-1,3-benzoxazole
PubChem CID130185222
Molecular FormulaC21H17FN2O
Molecular Weight332.38 g/mol
Exact Mass332.13
IUPAC Name5-ethyl-2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-1,3-benzoxazole
SMILESCCc1ccc2oc(-c3ccc(-c4ccc(F)nc4)c(C)c3)nc2c1
InChIInChI=1S/C21H17FN2O/c1-3-14-4-8-19-18(11-14)24-21(25-19)15-5-7-17(13(2)10-15)16-6-9-20(22)23-12-16/h4-12H,3H2,1-2H3
InChIKeySQRZNBWEJKNIKE-UHFFFAOYSA-N
XLogP5.57
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.38
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-1,3-benzoxazole?
The IUPAC name of 5-ethyl-2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-1,3-benzoxazole (CID 130185222) is 5-ethyl-2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-ethyl-2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-1,3-benzoxazole?
The canonical SMILES for 5-ethyl-2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-1,3-benzoxazole is CCc1ccc2oc(-c3ccc(-c4ccc(F)nc4)c(C)c3)nc2c1.
What is the InChIKey of 5-ethyl-2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-1,3-benzoxazole?
The InChIKey is SQRZNBWEJKNIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O/c1-3-14-4-8-19-18(11-14)24-21(25-19)15-5-7-17(13(2)10-15)16-6-9-20(22)23-12-16/h4-12H,3H2,1-2H3.
What are the key properties of 5-ethyl-2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-1,3-benzoxazole?
5-ethyl-2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-1,3-benzoxazole has a molecular weight of 332.38 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 130185222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).