(3S,4S)-2-[1-(4-chlorophenyl)ethyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine

C23H22ClNOSe — CID 11751110

IUPAC(3S,4S)-2-[1-(4-chlorophenyl)ethyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine
SMILESCC(c1ccc(Cl)cc1)N1OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H22ClNOSe/c1-17(18-12-14-20(24)15-13-18)25-23(19-8-4-2-5-9-19)22(16-26-25)27-21-10-6-3-7-11-21/h2-15,17,22-23H,16H2,1H3/t17?,22-,23+/m1/s1
InChIKeyADYYYALYAZRVIU-FCRIIEAOSA-N
MW442.85 g/mol
LogP5.21
Rot. Bonds5

About (3S,4S)-2-[1-(4-chlorophenyl)ethyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine

(3S,4S)-2-[1-(4-chlorophenyl)ethyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine (PubChem CID 11751110) has the molecular formula C23H22ClNOSe and a molecular weight of 442.85 g/mol. Its IUPAC name is (3S,4S)-2-[1-(4-chlorophenyl)ethyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine.

Molecular Properties

Compound Name(3S,4S)-2-[1-(4-chlorophenyl)ethyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine
PubChem CID11751110
Molecular FormulaC23H22ClNOSe
Molecular Weight442.85 g/mol
Exact Mass443.06
IUPAC Name(3S,4S)-2-[1-(4-chlorophenyl)ethyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine
SMILESCC(c1ccc(Cl)cc1)N1OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H22ClNOSe/c1-17(18-12-14-20(24)15-13-18)25-23(19-8-4-2-5-9-19)22(16-26-25)27-21-10-6-3-7-11-21/h2-15,17,22-23H,16H2,1H3/t17?,22-,23+/m1/s1
InChIKeyADYYYALYAZRVIU-FCRIIEAOSA-N
XLogP5.21
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.85
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-2-ethyl-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 10903692
(3S,4S)-3-phenyl-4-phenylselanyl-2-propan-2-yl-1,2-oxazolidine
CID 15758443
(3S,4S)-2-heptan-4-yl-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 15758445
[(3S,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidin-4-yl]methanol
CID 11716435
(3S,4S)-2-benzyl-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 11811309
(2Z,3S,4S)-2-[(4-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
CID 134883777
(3S,4S)-2-[1-(4-chlorophenyl)propyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 134983816
(3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 134983817
(3S,4S)-3-phenyl-2-(1-phenylethyl)-4-phenylselanyl-1,2-oxazolidine
CID 134984307
(3S,4S)-2-butan-2-yl-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 134984308
(3S,4S)-3-phenyl-2-(1-phenylpropyl)-4-phenylselanyl-1,2-oxazolidine
CID 134984686
(3S,4S)-2-benzhydryl-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 134984687

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-[1-(4-chlorophenyl)ethyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine?
The IUPAC name of (3S,4S)-2-[1-(4-chlorophenyl)ethyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine (CID 11751110) is (3S,4S)-2-[1-(4-chlorophenyl)ethyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine.
What is the SMILES notation for (3S,4S)-2-[1-(4-chlorophenyl)ethyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine?
The canonical SMILES for (3S,4S)-2-[1-(4-chlorophenyl)ethyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine is CC(c1ccc(Cl)cc1)N1OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-2-[1-(4-chlorophenyl)ethyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine?
The InChIKey is ADYYYALYAZRVIU-FCRIIEAOSA-N. The full InChI is InChI=1S/C23H22ClNOSe/c1-17(18-12-14-20(24)15-13-18)25-23(19-8-4-2-5-9-19)22(16-26-25)27-21-10-6-3-7-11-21/h2-15,17,22-23H,16H2,1H3/t17?,22-,23+/m1/s1.
What are the key properties of (3S,4S)-2-[1-(4-chlorophenyl)ethyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine?
(3S,4S)-2-[1-(4-chlorophenyl)ethyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine has a molecular weight of 442.85 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-[1-(4-chlorophenyl)ethyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine is sourced from PubChem (CID 11751110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).