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

C30H33NO6 — CID 4199144

About 1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-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-methyl-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione (PubChem CID 4199144) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is 1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-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-methyl-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione
• PubChem CID: 4199144
• Molecular Formula: C30H33NO6
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.23
• IUPAC Name: 1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione
• SMILES: Cc1cccc(-c2cc(C(=O)C(C)C(=O)N3C(=O)OCC3c3ccccc3)oc2CCCCCCO)c1
• InChI: InChI=1S/C30H33NO6/c1-20-11-10-14-23(17-20)24-18-27(37-26(24)15-8-3-4-9-16-32)28(33)21(2)29(34)31-25(19-36-30(31)35)22-12-6-5-7-13-22/h5-7,10-14,17-18,21,25,32H,3-4,8-9,15-16,19H2,1-2H3
• InChIKey: IFJYQZLERWGIHT-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 97.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methyl-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-methyl-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione (CID 4199144) is 1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-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-methyl-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-methyl-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione is Cc1cccc(-c2cc(C(=O)C(C)C(=O)N3C(=O)OCC3c3ccccc3)oc2CCCCCCO)c1.

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

The InChIKey is IFJYQZLERWGIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6/c1-20-11-10-14-23(17-20)24-18-27(37-26(24)15-8-3-4-9-16-32)28(33)21(2)29(34)31-25(19-36-30(31)35)22-12-6-5-7-13-22/h5-7,10-14,17-18,21,25,32H,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-methyl-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-methyl-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione has a molecular weight of 503.60 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(6-hydroxyhexyl)-4-(3-methylphenyl)furan-2-yl]-2-methyl-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propane-1,3-dione is sourced from PubChem (CID 4199144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).