(2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate

C20H11F2NO3 — CID 110494685

IUPAC(2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate
SMILESO=C(Oc1ccc2nc(-c3ccccc3)oc2c1)c1cc(F)ccc1F
InChIInChI=1S/C20H11F2NO3/c21-13-6-8-16(22)15(10-13)20(24)25-14-7-9-17-18(11-14)26-19(23-17)12-4-2-1-3-5-12/h1-11H
InChIKeyIVHKZBFCPOFHIE-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.99
Rot. Bonds3

About (2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate

(2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate (PubChem CID 110494685) has the molecular formula C20H11F2NO3 and a molecular weight of 351.31 g/mol. Its IUPAC name is (2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate
PubChem CID110494685
Molecular FormulaC20H11F2NO3
Molecular Weight351.31 g/mol
Exact Mass351.07
IUPAC Name(2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate
SMILESO=C(Oc1ccc2nc(-c3ccccc3)oc2c1)c1cc(F)ccc1F
InChIInChI=1S/C20H11F2NO3/c21-13-6-8-16(22)15(10-13)20(24)25-14-7-9-17-18(11-14)26-19(23-17)12-4-2-1-3-5-12/h1-11H
InChIKeyIVHKZBFCPOFHIE-UHFFFAOYSA-N
XLogP4.99
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 54.99
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) 2-(4-fluorophenyl)acetate
CID 110494576
(2-phenyl-1,3-benzoxazol-6-yl) acetate
CID 15662262
(2-phenyl-1,3-benzoxazol-6-yl) pentanoate
CID 110494543
2-(3-fluorophenyl)-6-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]oxy]-1,3-benzoxazole
CID 141185714
(2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate
CID 110494619
(4-phenylmethoxyphenyl) 2,5-difluorobenzoate
CID 91699651
(4-chlorophenyl)-(2-phenyl-1,3-benzoxazol-6-yl)methanone
CID 142481869
3-[(2-phenyl-1,3-benzoxazol-6-yl)oxy]propan-1-ol
CID 117098273
(2-methyl-1,3-benzoxazol-6-yl) 2-methoxybenzoate
CID 110494411
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 110494779
6-fluoro-2-phenyl-3,1-benzoxazin-4-one
CID 10014554

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate?
The IUPAC name of (2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate (CID 110494685) is (2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate.
What is the SMILES notation for (2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate?
The canonical SMILES for (2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate is O=C(Oc1ccc2nc(-c3ccccc3)oc2c1)c1cc(F)ccc1F.
What is the InChIKey of (2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate?
The InChIKey is IVHKZBFCPOFHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F2NO3/c21-13-6-8-16(22)15(10-13)20(24)25-14-7-9-17-18(11-14)26-19(23-17)12-4-2-1-3-5-12/h1-11H.
What are the key properties of (2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate?
(2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate has a molecular weight of 351.31 g/mol, XLogP of 4.99, 3 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) 2,5-difluorobenzoate is sourced from PubChem (CID 110494685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).