1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione

C30H33NO7 — CID 4251501

About 1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione

1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione (PubChem CID 4251501) has the molecular formula C30H33NO7 and a molecular weight of 519.59 g/mol. Its IUPAC name is 1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione.

Molecular Properties

• Compound Name: 1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione
• PubChem CID: 4251501
• Molecular Formula: C30H33NO7
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.23
• IUPAC Name: 1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione
• SMILES: COC(C(=O)c1cc(-c2cccc(C)c2)c(CCCCCCO)o1)C(=O)N1C(=O)OCC1c1ccccc1
• InChI: InChI=1S/C30H33NO7/c1-20-11-10-14-22(17-20)23-18-26(38-25(23)15-8-3-4-9-16-32)27(33)28(36-2)29(34)31-24(19-37-30(31)35)21-12-6-5-7-13-21/h5-7,10-14,17-18,24,28,32H,3-4,8-9,15-16,19H2,1-2H3
• InChIKey: XJTUSBZLTVRLEZ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 106.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	5.27
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-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione?

The IUPAC name of 1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione (CID 4251501) is 1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione.

What is the SMILES notation for 1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione?

The canonical SMILES for 1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione is COC(C(=O)c1cc(-c2cccc(C)c2)c(CCCCCCO)o1)C(=O)N1C(=O)OCC1c1ccccc1.

What is the InChIKey of 1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione?

The InChIKey is XJTUSBZLTVRLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO7/c1-20-11-10-14-22(17-20)23-18-26(38-25(23)15-8-3-4-9-16-32)27(33)28(36-2)29(34)31-24(19-37-30(31)35)21-12-6-5-7-13-21/h5-7,10-14,17-18,24,28,32H,3-4,8-9,15-16,19H2,1-2H3.

What are the key properties of 1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione?

1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione has a molecular weight of 519.59 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methoxy-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione is sourced from PubChem (CID 4251501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).