(5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate

C17H12INO3 — CID 8011127

IUPAC(5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate
SMILESO=C(OCc1ncc(-c2ccccc2)o1)c1cccc(I)c1
InChIInChI=1S/C17H12INO3/c18-14-8-4-7-13(9-14)17(20)21-11-16-19-10-15(22-16)12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyGDSOGWLVKWSWOM-UHFFFAOYSA-N
MW405.19 g/mol
LogP4.30
Rot. Bonds4

About (5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate

(5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate (PubChem CID 8011127) has the molecular formula C17H12INO3 and a molecular weight of 405.19 g/mol. Its IUPAC name is (5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate.

Molecular Properties

Compound Name(5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate
PubChem CID8011127
Molecular FormulaC17H12INO3
Molecular Weight405.19 g/mol
Exact Mass404.99
IUPAC Name(5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate
SMILESO=C(OCc1ncc(-c2ccccc2)o1)c1cccc(I)c1
InChIInChI=1S/C17H12INO3/c18-14-8-4-7-13(9-14)17(20)21-11-16-19-10-15(22-16)12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyGDSOGWLVKWSWOM-UHFFFAOYSA-N
XLogP4.30
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-phenyl-1,3-oxazol-2-yl)methyl 3-hydroxybenzoate
CID 7790163
(5-phenyl-1,3-oxazol-2-yl)methyl 3-phenoxybenzoate
CID 16521994
(5-phenyl-1,3-oxazol-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811686
(5-phenyl-1,3-oxazol-2-yl)methyl 3,5-dichloro-4-methoxybenzoate
CID 9125999
(5-phenyl-1,3-oxazol-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 8861226
(5-phenyl-1,3-oxazol-2-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 47028405
(5-phenyl-1,3-oxazol-2-yl)methyl 2-(3-acetylphenoxy)acetate
CID 8526254
(5-phenyl-1,3-oxazol-2-yl)methyl 2-methylfuran-3-carboxylate
CID 8968981
(5-phenyl-1,3-oxazol-2-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654456
(5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate
CID 9454725
(5-phenyl-1,3-oxazol-2-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16500406
(5-phenyl-1,3-oxazol-2-yl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528609

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate?
The IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate (CID 8011127) is (5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate.
What is the SMILES notation for (5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate?
The canonical SMILES for (5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate is O=C(OCc1ncc(-c2ccccc2)o1)c1cccc(I)c1.
What is the InChIKey of (5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate?
The InChIKey is GDSOGWLVKWSWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12INO3/c18-14-8-4-7-13(9-14)17(20)21-11-16-19-10-15(22-16)12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of (5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate?
(5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate has a molecular weight of 405.19 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3-oxazol-2-yl)methyl 3-iodobenzoate is sourced from PubChem (CID 8011127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).