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

C21H16N2O5 — CID 110494726

IUPAC(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)cc1OC
InChIInChI=1S/C21H16N2O5/c1-25-17-9-6-13(11-19(17)26-2)21(24)27-14-7-8-15-18(12-14)28-20(23-15)16-5-3-4-10-22-16/h3-12H,1-2H3
InChIKeyUWXQMVUPATYKLF-UHFFFAOYSA-N
MW376.37 g/mol
LogP4.13
Rot. Bonds5

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

(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate (PubChem CID 110494726) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate
PubChem CID110494726
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)cc1OC
InChIInChI=1S/C21H16N2O5/c1-25-17-9-6-13(11-19(17)26-2)21(24)27-14-7-8-15-18(12-14)28-20(23-15)16-5-3-4-10-22-16/h3-12H,1-2H3
InChIKeyUWXQMVUPATYKLF-UHFFFAOYSA-N
XLogP4.13
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethoxybenzoate
CID 110494824
(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) 3,4-dimethoxybenzenesulfonate
CID 110504488
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 110494797
dibenzofuran-2-yl 3,4-dimethoxybenzoate
CID 4003499
(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-pyridin-4-ylacetate
CID 110494843
pyridin-2-yl 3,4-dimethoxybenzoate
CID 35206042
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
(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

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate?
The IUPAC name of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate (CID 110494726) is (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate.
What is the SMILES notation for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate?
The canonical SMILES for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)cc1OC.
What is the InChIKey of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate?
The InChIKey is UWXQMVUPATYKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c1-25-17-9-6-13(11-19(17)26-2)21(24)27-14-7-8-15-18(12-14)28-20(23-15)16-5-3-4-10-22-16/h3-12H,1-2H3.
What are the key properties of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate?
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate has a molecular weight of 376.37 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 3,4-dimethoxybenzoate is sourced from PubChem (CID 110494726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).