(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C25H19N3O5 — CID 110494797

IUPAC(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)cc1
InChIInChI=1S/C25H19N3O5/c1-15-20(16(2)33-28-15)14-30-18-8-6-17(7-9-18)25(29)31-19-10-11-21-23(13-19)32-24(27-21)22-5-3-4-12-26-22/h3-13H,14H2,1-2H3
InChIKeyKRUOCXRUDNJOEY-UHFFFAOYSA-N
MW441.44 g/mol
LogP5.29
Rot. Bonds6

About (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 110494797) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID110494797
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Name(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)cc1
InChIInChI=1S/C25H19N3O5/c1-15-20(16(2)33-28-15)14-30-18-8-6-17(7-9-18)25(29)31-19-10-11-21-23(13-19)32-24(27-21)22-5-3-4-12-26-22/h3-13H,14H2,1-2H3
InChIKeyKRUOCXRUDNJOEY-UHFFFAOYSA-N
XLogP5.29
TPSA100.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-phenylmethoxybenzoate
CID 110494815
(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
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-phenylmethanone
CID 18074313
(2-methylquinolin-8-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 8898519
[2-(dimethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625862
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 4797668
[2-(2-methylanilino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7240216
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2409547
(3-methoxyphenyl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 32713086
methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxynaphthalene-2-carboxylate
CID 55337962

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 110494797) is (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccc(C(=O)Oc2ccc3nc(-c4ccccn4)oc3c2)cc1.
What is the InChIKey of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is KRUOCXRUDNJOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5/c1-15-20(16(2)33-28-15)14-30-18-8-6-17(7-9-18)25(29)31-19-10-11-21-23(13-19)32-24(27-21)22-5-3-4-12-26-22/h3-13H,14H2,1-2H3.
What are the key properties of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 441.44 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 110494797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).