(5S)-5-[(3R)-3-(4-chlorophenyl)butyl]-3-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-oxazolidin-2-one;methane

C₂₂H₂₇Cl₂NO₂ — CID 158004525

About (5S)-5-[(3R)-3-(4-chlorophenyl)butyl]-3-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-oxazolidin-2-one;methane

(5S)-5-[(3R)-3-(4-chlorophenyl)butyl]-3-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-oxazolidin-2-one;methane (PubChem CID 158004525) has the molecular formula C₂₂H₂₇Cl₂NO₂ and a molecular weight of 408.37 g/mol. Its IUPAC name is (5S)-5-[(3R)-3-(4-chlorophenyl)butyl]-3-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-oxazolidin-2-one;methane.

Molecular Properties

• Compound Name: (5S)-5-[(3R)-3-(4-chlorophenyl)butyl]-3-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-oxazolidin-2-one;methane
• PubChem CID: 158004525
• Molecular Formula: C₂₂H₂₇Cl₂NO₂
• Molecular Weight: 408.37 g/mol
• Exact Mass: 407.14
• IUPAC Name: (5S)-5-[(3R)-3-(4-chlorophenyl)butyl]-3-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-oxazolidin-2-one;methane
• SMILES: C.C[C@H](CC[C@H]1CN([C@@H](C)c2ccc(Cl)cc2)C(=O)O1)c1ccc(Cl)cc1
• InChI: InChI=1S/C21H23Cl2NO2.CH4/c1-14(16-4-8-18(22)9-5-16)3-12-20-13-24(21(25)26-20)15(2)17-6-10-19(23)11-7-17;/h4-11,14-15,20H,3,12-13H2,1-2H3;1H4/t14-,15+,20+;/m1./s1
• InChIKey: FECXWWGHGYYANR-MGDWOKRKSA-N
• XLogP: 7.10
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.37
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3R)-3-(4-chlorophenyl)butyl]-3-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-oxazolidin-2-one;methane?

The IUPAC name of (5S)-5-[(3R)-3-(4-chlorophenyl)butyl]-3-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-oxazolidin-2-one;methane (CID 158004525) is (5S)-5-[(3R)-3-(4-chlorophenyl)butyl]-3-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-oxazolidin-2-one;methane.

What is the SMILES notation for (5S)-5-[(3R)-3-(4-chlorophenyl)butyl]-3-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-oxazolidin-2-one;methane?

The canonical SMILES for (5S)-5-[(3R)-3-(4-chlorophenyl)butyl]-3-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-oxazolidin-2-one;methane is C.C[C@H](CC[C@H]1CN([C@@H](C)c2ccc(Cl)cc2)C(=O)O1)c1ccc(Cl)cc1.

What is the InChIKey of (5S)-5-[(3R)-3-(4-chlorophenyl)butyl]-3-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-oxazolidin-2-one;methane?

The InChIKey is FECXWWGHGYYANR-MGDWOKRKSA-N. The full InChI is InChI=1S/C21H23Cl2NO2.CH4/c1-14(16-4-8-18(22)9-5-16)3-12-20-13-24(21(25)26-20)15(2)17-6-10-19(23)11-7-17;/h4-11,14-15,20H,3,12-13H2,1-2H3;1H4/t14-,15+,20+;/m1./s1.

What are the key properties of (5S)-5-[(3R)-3-(4-chlorophenyl)butyl]-3-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-oxazolidin-2-one;methane?

(5S)-5-[(3R)-3-(4-chlorophenyl)butyl]-3-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-oxazolidin-2-one;methane has a molecular weight of 408.37 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(3R)-3-(4-chlorophenyl)butyl]-3-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-oxazolidin-2-one;methane is sourced from PubChem (CID 158004525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158004525 — identifiers, structure, computed properties (public domain)

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