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

C20H15FN2O — CID 130185224

IUPAC2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccc(-c4ccc(F)nc4)c(C)c3)nc2c1
InChIInChI=1S/C20H15FN2O/c1-12-3-7-18-17(9-12)23-20(24-18)14-4-6-16(13(2)10-14)15-5-8-19(21)22-11-15/h3-11H,1-2H3
InChIKeyOKARRLJYXDIFCE-UHFFFAOYSA-N
MW318.35 g/mol
LogP5.31
Rot. Bonds2

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

2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-5-methyl-1,3-benzoxazole (PubChem CID 130185224) has the molecular formula C20H15FN2O and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-5-methyl-1,3-benzoxazole
PubChem CID130185224
Molecular FormulaC20H15FN2O
Molecular Weight318.35 g/mol
Exact Mass318.12
IUPAC Name2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccc(-c4ccc(F)nc4)c(C)c3)nc2c1
InChIInChI=1S/C20H15FN2O/c1-12-3-7-18-17(9-12)23-20(24-18)14-4-6-16(13(2)10-14)15-5-8-19(21)22-11-15/h3-11H,1-2H3
InChIKeyOKARRLJYXDIFCE-UHFFFAOYSA-N
XLogP5.31
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.35
LogP ≤ 55.31
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 2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-5-methyl-1,3-benzoxazole (CID 130185224) is 2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-5-methyl-1,3-benzoxazole is Cc1ccc2oc(-c3ccc(-c4ccc(F)nc4)c(C)c3)nc2c1.
What is the InChIKey of 2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-5-methyl-1,3-benzoxazole?
The InChIKey is OKARRLJYXDIFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O/c1-12-3-7-18-17(9-12)23-20(24-18)14-4-6-16(13(2)10-14)15-5-8-19(21)22-11-15/h3-11H,1-2H3.
What are the key properties of 2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-5-methyl-1,3-benzoxazole?
2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-5-methyl-1,3-benzoxazole has a molecular weight of 318.35 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoro-3-pyridinyl)-3-methylphenyl]-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 130185224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).