(2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate

C21H13FN2O3 — CID 110494779

IUPAC(2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(F)cc1)Oc1ccc2nc(-c3ccccn3)oc2c1
InChIInChI=1S/C21H13FN2O3/c22-15-7-4-14(5-8-15)6-11-20(25)26-16-9-10-17-19(13-16)27-21(24-17)18-3-1-2-12-23-18/h1-13H/b11-6+
InChIKeyBEMCGZRMCLYBAG-IZZDOVSWSA-N
MW360.34 g/mol
LogP4.65
Rot. Bonds4

About (2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate

(2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 110494779) has the molecular formula C21H13FN2O3 and a molecular weight of 360.34 g/mol. Its IUPAC name is (2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID110494779
Molecular FormulaC21H13FN2O3
Molecular Weight360.34 g/mol
Exact Mass360.09
IUPAC Name(2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(F)cc1)Oc1ccc2nc(-c3ccccn3)oc2c1
InChIInChI=1S/C21H13FN2O3/c22-15-7-4-14(5-8-15)6-11-20(25)26-16-9-10-17-19(13-16)27-21(24-17)18-3-1-2-12-23-18/h1-13H/b11-6+
InChIKeyBEMCGZRMCLYBAG-IZZDOVSWSA-N
XLogP4.65
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 2-pyridin-4-ylacetate
CID 110494843
(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) 3-ethoxybenzoate
CID 110494824
(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 110494474
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate
CID 110494740
(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) 2-(2,4-dichlorophenoxy)acetate
CID 110494737
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 110494797
(2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate
CID 110494576
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate (CID 110494779) is (2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(F)cc1)Oc1ccc2nc(-c3ccccn3)oc2c1.
What is the InChIKey of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is BEMCGZRMCLYBAG-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H13FN2O3/c22-15-7-4-14(5-8-15)6-11-20(25)26-16-9-10-17-19(13-16)27-21(24-17)18-3-1-2-12-23-18/h1-13H/b11-6+.
What are the key properties of (2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate?
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 360.34 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-2-yl-1,3-benzoxazol-6-yl) (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 110494779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).