6-(3-fluoro-5-methylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole

C20H18FNO — CID 58076952

IUPAC6-(3-fluoro-5-methylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCc1cc(F)cc(C2CCc3nc(-c4ccccc4)oc3C2)c1
InChIInChI=1S/C20H18FNO/c1-13-9-16(11-17(21)10-13)15-7-8-18-19(12-15)23-20(22-18)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3
InChIKeyJMGCJKNINCCGJA-UHFFFAOYSA-N
MW307.37 g/mol
LogP5.06
Rot. Bonds2

About 6-(3-fluoro-5-methylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole

6-(3-fluoro-5-methylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 58076952) has the molecular formula C20H18FNO and a molecular weight of 307.37 g/mol. Its IUPAC name is 6-(3-fluoro-5-methylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name6-(3-fluoro-5-methylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID58076952
Molecular FormulaC20H18FNO
Molecular Weight307.37 g/mol
Exact Mass307.14
IUPAC Name6-(3-fluoro-5-methylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESCc1cc(F)cc(C2CCc3nc(-c4ccccc4)oc3C2)c1
InChIInChI=1S/C20H18FNO/c1-13-9-16(11-17(21)10-13)15-7-8-18-19(12-15)23-20(22-18)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3
InChIKeyJMGCJKNINCCGJA-UHFFFAOYSA-N
XLogP5.06
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.37
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-5-methylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 6-(3-fluoro-5-methylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 58076952) is 6-(3-fluoro-5-methylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 6-(3-fluoro-5-methylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 6-(3-fluoro-5-methylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole is Cc1cc(F)cc(C2CCc3nc(-c4ccccc4)oc3C2)c1.
What is the InChIKey of 6-(3-fluoro-5-methylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is JMGCJKNINCCGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO/c1-13-9-16(11-17(21)10-13)15-7-8-18-19(12-15)23-20(22-18)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3.
What are the key properties of 6-(3-fluoro-5-methylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole?
6-(3-fluoro-5-methylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 307.37 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-5-methylphenyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 58076952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).