(2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-(2-hydroxyethoxy)propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione

C36H37NO7 — CID 23307755

About (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-(2-hydroxyethoxy)propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione

(2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-(2-hydroxyethoxy)propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione (PubChem CID 23307755) has the molecular formula C36H37NO7 and a molecular weight of 595.69 g/mol. Its IUPAC name is (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-(2-hydroxyethoxy)propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione.

Molecular Properties

• Compound Name: (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-(2-hydroxyethoxy)propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione
• PubChem CID: 23307755
• Molecular Formula: C36H37NO7
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.26
• IUPAC Name: (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-(2-hydroxyethoxy)propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione
• SMILES: Cc1cccc(-c2cc(C(=O)[C@H](Cc3ccccc3)C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)oc2CCCOCCO)c1
• InChI: InChI=1S/C36H37NO7/c1-25-10-8-15-28(20-25)30-23-33(44-32(30)16-9-18-42-19-17-38)34(39)31(22-27-13-6-3-7-14-27)35(40)37-29(24-43-36(37)41)21-26-11-4-2-5-12-26/h2-8,10-15,20,23,29,31,38H,9,16-19,21-22,24H2,1H3/t29-,31+/m1/s1
• InChIKey: JRFJPQZBZHFYFW-VEEOACQBSA-N
• XLogP: 5.83
• TPSA: 106.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-(2-hydroxyethoxy)propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione?

The IUPAC name of (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-(2-hydroxyethoxy)propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione (CID 23307755) is (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-(2-hydroxyethoxy)propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione.

What is the SMILES notation for (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-(2-hydroxyethoxy)propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione?

The canonical SMILES for (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-(2-hydroxyethoxy)propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione is Cc1cccc(-c2cc(C(=O)[C@H](Cc3ccccc3)C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)oc2CCCOCCO)c1.

What is the InChIKey of (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-(2-hydroxyethoxy)propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione?

The InChIKey is JRFJPQZBZHFYFW-VEEOACQBSA-N. The full InChI is InChI=1S/C36H37NO7/c1-25-10-8-15-28(20-25)30-23-33(44-32(30)16-9-18-42-19-17-38)34(39)31(22-27-13-6-3-7-14-27)35(40)37-29(24-43-36(37)41)21-26-11-4-2-5-12-26/h2-8,10-15,20,23,29,31,38H,9,16-19,21-22,24H2,1H3/t29-,31+/m1/s1.

What are the key properties of (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-(2-hydroxyethoxy)propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione?

(2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-(2-hydroxyethoxy)propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione has a molecular weight of 595.69 g/mol, XLogP of 5.83, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-benzyl-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[5-[3-(2-hydroxyethoxy)propyl]-4-(3-methylphenyl)furan-2-yl]propane-1,3-dione is sourced from PubChem (CID 23307755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).