3-[2-(iodomethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one

C19H15IN2O3 — CID 23470060

IUPAC3-[2-(iodomethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one
SMILESO=C1NC(CI)C1n1c(-c2ccccc2)c(-c2ccccc2)oc1=O
InChIInChI=1S/C19H15IN2O3/c20-11-14-16(18(23)21-14)22-15(12-7-3-1-4-8-12)17(25-19(22)24)13-9-5-2-6-10-13/h1-10,14,16H,11H2,(H,21,23)
InChIKeyWDSRFMIAJVDYCD-UHFFFAOYSA-N
MW446.24 g/mol
LogP3.25
Rot. Bonds4

About 3-[2-(iodomethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one

3-[2-(iodomethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one (PubChem CID 23470060) has the molecular formula C19H15IN2O3 and a molecular weight of 446.24 g/mol. Its IUPAC name is 3-[2-(iodomethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-[2-(iodomethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one
PubChem CID23470060
Molecular FormulaC19H15IN2O3
Molecular Weight446.24 g/mol
Exact Mass446.01
IUPAC Name3-[2-(iodomethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one
SMILESO=C1NC(CI)C1n1c(-c2ccccc2)c(-c2ccccc2)oc1=O
InChIInChI=1S/C19H15IN2O3/c20-11-14-16(18(23)21-14)22-15(12-7-3-1-4-8-12)17(25-19(22)24)13-9-5-2-6-10-13/h1-10,14,16H,11H2,(H,21,23)
InChIKeyWDSRFMIAJVDYCD-UHFFFAOYSA-N
XLogP3.25
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.24
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(iodomethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one?
The IUPAC name of 3-[2-(iodomethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one (CID 23470060) is 3-[2-(iodomethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one.
What is the SMILES notation for 3-[2-(iodomethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one?
The canonical SMILES for 3-[2-(iodomethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one is O=C1NC(CI)C1n1c(-c2ccccc2)c(-c2ccccc2)oc1=O.
What is the InChIKey of 3-[2-(iodomethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one?
The InChIKey is WDSRFMIAJVDYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15IN2O3/c20-11-14-16(18(23)21-14)22-15(12-7-3-1-4-8-12)17(25-19(22)24)13-9-5-2-6-10-13/h1-10,14,16H,11H2,(H,21,23).
What are the key properties of 3-[2-(iodomethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one?
3-[2-(iodomethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one has a molecular weight of 446.24 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(iodomethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one is sourced from PubChem (CID 23470060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).