(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate

C21H16N2O4 — CID 110494824

IUPAC(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate
SMILESCCOc1cccc(C(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)c1
InChIInChI=1S/C21H16N2O4/c1-2-25-15-7-5-6-14(12-15)21(24)26-16-9-10-17-19(13-16)27-20(23-17)18-8-3-4-11-22-18/h3-13H,2H2,1H3
InChIKeyFUHOKTNZYASBKT-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.51
Rot. Bonds5

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

(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate (PubChem CID 110494824) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate.

Molecular Properties

Compound Name(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate
PubChem CID110494824
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate
SMILESCCOc1cccc(C(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)c1
InChIInChI=1S/C21H16N2O4/c1-2-25-15-7-5-6-14(12-15)21(24)26-16-9-10-17-19(13-16)27-20(23-17)18-8-3-4-11-22-18/h3-13H,2H2,1H3
InChIKeyFUHOKTNZYASBKT-UHFFFAOYSA-N
XLogP4.51
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.51
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) 3,4-dimethoxybenzoate
CID 110494726
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-phenylmethoxybenzoate
CID 110494815
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate
CID 110494740
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 110494797
(4-pyridin-2-yloxyphenyl) 3-ethoxybenzoate
CID 60527723
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 2-pyridin-4-ylacetate
CID 110494843
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-ethylbenzenesulfonate
CID 110504473
(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) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 110494772
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 110494779
(3-propoxycarbonylphenyl) 3-ethoxybenzoate
CID 17169687

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate?
The IUPAC name of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate (CID 110494824) is (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate.
What is the SMILES notation for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate?
The canonical SMILES for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate is CCOc1cccc(C(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)c1.
What is the InChIKey of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate?
The InChIKey is FUHOKTNZYASBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-2-25-15-7-5-6-14(12-15)21(24)26-16-9-10-17-19(13-16)27-20(23-17)18-8-3-4-11-22-18/h3-13H,2H2,1H3.
What are the key properties of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate?
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3-ethoxybenzoate has a molecular weight of 360.37 g/mol, XLogP of 4.51, 5 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) 3-ethoxybenzoate is sourced from PubChem (CID 110494824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).