(2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate

C21H14FNO3 — CID 110494576

IUPAC(2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate
SMILESO=C(Cc1ccc(F)cc1)Oc1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C21H14FNO3/c22-16-8-6-14(7-9-16)12-20(24)25-17-10-11-18-19(13-17)26-21(23-18)15-4-2-1-3-5-15/h1-11,13H,12H2
InChIKeyLEVYQAGDTODFEM-UHFFFAOYSA-N
MW347.35 g/mol
LogP4.78
Rot. Bonds4

About (2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate

(2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate (PubChem CID 110494576) has the molecular formula C21H14FNO3 and a molecular weight of 347.35 g/mol. Its IUPAC name is (2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name(2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate
PubChem CID110494576
Molecular FormulaC21H14FNO3
Molecular Weight347.35 g/mol
Exact Mass347.10
IUPAC Name(2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate
SMILESO=C(Cc1ccc(F)cc1)Oc1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C21H14FNO3/c22-16-8-6-14(7-9-16)12-20(24)25-17-10-11-18-19(13-17)26-21(23-18)15-4-2-1-3-5-15/h1-11,13H,12H2
InChIKeyLEVYQAGDTODFEM-UHFFFAOYSA-N
XLogP4.78
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-phenyl-1,3-benzoxazol-6-yl) acetate
CID 15662262
(2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate
CID 110494619
(2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate
CID 110494685
(2-phenyl-1,3-benzoxazol-6-yl) pentanoate
CID 110494543
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 2-pyridin-4-ylacetate
CID 110494843
1-[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-3-methylbutan-2-one
CID 58778344
3-[(2-phenyl-1,3-benzoxazol-6-yl)oxy]propan-1-ol
CID 117098273
2-[4-[(4-fluorophenyl)methyl]phenyl]-1,3-benzoxazole
CID 171736377
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-(4-fluorophenyl)acetate
CID 16588798
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 110494779
2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]-1,3-benzoxazole
CID 141185714
acetic acid;2-(4-fluorophenyl)-1,3-benzoxazole;methane
CID 175273673

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate?
The IUPAC name of (2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate (CID 110494576) is (2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate.
What is the SMILES notation for (2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate?
The canonical SMILES for (2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate is O=C(Cc1ccc(F)cc1)Oc1ccc2nc(-c3ccccc3)oc2c1.
What is the InChIKey of (2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate?
The InChIKey is LEVYQAGDTODFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO3/c22-16-8-6-14(7-9-16)12-20(24)25-17-10-11-18-19(13-17)26-21(23-18)15-4-2-1-3-5-15/h1-11,13H,12H2.
What are the key properties of (2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate?
(2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate has a molecular weight of 347.35 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 110494576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).