4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-4-phenylselanyl-1,3-oxazol-5-one

C23H18ClNO3Se — CID 164676128

IUPAC4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-4-phenylselanyl-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(Cc3ccc(Cl)cc3)([Se]c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C23H18ClNO3Se/c1-27-19-13-9-17(10-14-19)21-25-23(22(26)28-21,29-20-5-3-2-4-6-20)15-16-7-11-18(24)12-8-16/h2-14H,15H2,1H3
InChIKeyHIMGAAPVMZEJKB-UHFFFAOYSA-N
MW470.81 g/mol
LogP3.62
Rot. Bonds6

About 4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-4-phenylselanyl-1,3-oxazol-5-one

4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-4-phenylselanyl-1,3-oxazol-5-one (PubChem CID 164676128) has the molecular formula C23H18ClNO3Se and a molecular weight of 470.81 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-4-phenylselanyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-4-phenylselanyl-1,3-oxazol-5-one
PubChem CID164676128
Molecular FormulaC23H18ClNO3Se
Molecular Weight470.81 g/mol
Exact Mass471.01
IUPAC Name4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-4-phenylselanyl-1,3-oxazol-5-one
SMILESCOc1ccc(C2=NC(Cc3ccc(Cl)cc3)([Se]c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C23H18ClNO3Se/c1-27-19-13-9-17(10-14-19)21-25-23(22(26)28-21,29-20-5-3-2-4-6-20)15-16-7-11-18(24)12-8-16/h2-14H,15H2,1H3
InChIKeyHIMGAAPVMZEJKB-UHFFFAOYSA-N
XLogP3.62
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.81
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-4-phenylselanyl-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-4-phenylselanyl-1,3-oxazol-5-one (CID 164676128) is 4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-4-phenylselanyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-4-phenylselanyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-4-phenylselanyl-1,3-oxazol-5-one is COc1ccc(C2=NC(Cc3ccc(Cl)cc3)([Se]c3ccccc3)C(=O)O2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-4-phenylselanyl-1,3-oxazol-5-one?
The InChIKey is HIMGAAPVMZEJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO3Se/c1-27-19-13-9-17(10-14-19)21-25-23(22(26)28-21,29-20-5-3-2-4-6-20)15-16-7-11-18(24)12-8-16/h2-14H,15H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-4-phenylselanyl-1,3-oxazol-5-one?
4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-4-phenylselanyl-1,3-oxazol-5-one has a molecular weight of 470.81 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-4-phenylselanyl-1,3-oxazol-5-one is sourced from PubChem (CID 164676128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).