1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione

C29H31NO7 — CID 4195882

About 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione

1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione (PubChem CID 4195882) has the molecular formula C29H31NO7 and a molecular weight of 505.57 g/mol. Its IUPAC name is 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione.

Molecular Properties

• Compound Name: 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione
• PubChem CID: 4195882
• Molecular Formula: C29H31NO7
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.21
• IUPAC Name: 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione
• SMILES: COC(C(=O)c1cc(-c2cccc(C)c2)c(CCCCO)o1)C(=O)N1C(=O)OCC1Cc1ccccc1
• InChI: InChI=1S/C29H31NO7/c1-19-9-8-12-21(15-19)23-17-25(37-24(23)13-6-7-14-31)26(32)27(35-2)28(33)30-22(18-36-29(30)34)16-20-10-4-3-5-11-20/h3-5,8-12,15,17,22,27,31H,6-7,13-14,16,18H2,1-2H3
• InChIKey: NWHYCFOFQMYLTR-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 106.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.36
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 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione?

The IUPAC name of 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione (CID 4195882) is 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione.

What is the SMILES notation for 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione?

The canonical SMILES for 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione is COC(C(=O)c1cc(-c2cccc(C)c2)c(CCCCO)o1)C(=O)N1C(=O)OCC1Cc1ccccc1.

What is the InChIKey of 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione?

The InChIKey is NWHYCFOFQMYLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO7/c1-19-9-8-12-21(15-19)23-17-25(37-24(23)13-6-7-14-31)26(32)27(35-2)28(33)30-22(18-36-29(30)34)16-20-10-4-3-5-11-20/h3-5,8-12,15,17,22,27,31H,6-7,13-14,16,18H2,1-2H3.

What are the key properties of 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione?

1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione has a molecular weight of 505.57 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[5-(4-hydroxybutyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxypropane-1,3-dione is sourced from PubChem (CID 4195882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).