(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate

C26H18N2O4 — CID 110494815

IUPAC(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate
SMILESO=C(Oc1ccc2nc(-c3ccccn3)oc2c1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H18N2O4/c29-26(19-9-11-20(12-10-19)30-17-18-6-2-1-3-7-18)31-21-13-14-22-24(16-21)32-25(28-22)23-8-4-5-15-27-23/h1-16H,17H2
InChIKeyBUIMNYOZYJPOFZ-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.69
Rot. Bonds6

About (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate

(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate (PubChem CID 110494815) has the molecular formula C26H18N2O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate.

Molecular Properties

Compound Name(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate
PubChem CID110494815
Molecular FormulaC26H18N2O4
Molecular Weight422.44 g/mol
Exact Mass422.13
IUPAC Name(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate
SMILESO=C(Oc1ccc2nc(-c3ccccn3)oc2c1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H18N2O4/c29-26(19-9-11-20(12-10-19)30-17-18-6-2-1-3-7-18)31-21-13-14-22-24(16-21)32-25(28-22)23-8-4-5-15-27-23/h1-16H,17H2
InChIKeyBUIMNYOZYJPOFZ-UHFFFAOYSA-N
XLogP5.69
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 110494797
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate
CID 110494726
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate
CID 110494824
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate
CID 110494740
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 2-pyridin-4-ylacetate
CID 110494843
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate
CID 110492775
N-(2-phenylethyl)-2-pyridin-2-yl-1,3-benzoxazole-6-carboxamide
CID 134798841
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 2-(2,4-dichlorophenoxy)acetate
CID 110494737
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 110494779
3-(4-phenylmethoxyphenyl)-5-pyridin-2-yl-1,2,4-oxadiazole
CID 6464068
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate
CID 110504473
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 110494772

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate?
The IUPAC name of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate (CID 110494815) is (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate.
What is the SMILES notation for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate?
The canonical SMILES for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate is O=C(Oc1ccc2nc(-c3ccccn3)oc2c1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate?
The InChIKey is BUIMNYOZYJPOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O4/c29-26(19-9-11-20(12-10-19)30-17-18-6-2-1-3-7-18)31-21-13-14-22-24(16-21)32-25(28-22)23-8-4-5-15-27-23/h1-16H,17H2.
What are the key properties of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate?
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate has a molecular weight of 422.44 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate is sourced from PubChem (CID 110494815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).