4-benzyl-3-[2-[6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one

C30H33NO6 — CID 5243031

About 4-benzyl-3-[2-[6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one

4-benzyl-3-[2-[6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 5243031) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is 4-benzyl-3-[2-[6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 4-benzyl-3-[2-[6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 5243031
• Molecular Formula: C30H33NO6
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.23
• IUPAC Name: 4-benzyl-3-[2-[6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one
• SMILES: O=C1C=CC(=CCCCCCO)OC1C(Cc1ccccc1)C(=O)N1C(=O)OCC1Cc1ccccc1
• InChI: InChI=1S/C30H33NO6/c32-18-10-2-1-9-15-25-16-17-27(33)28(37-25)26(20-23-13-7-4-8-14-23)29(34)31-24(21-36-30(31)35)19-22-11-5-3-6-12-22/h3-8,11-17,24,26,28,32H,1-2,9-10,18-21H2
• InChIKey: RNHGGYCBAYSFTG-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-[6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of 4-benzyl-3-[2-[6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one (CID 5243031) is 4-benzyl-3-[2-[6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 4-benzyl-3-[2-[6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 4-benzyl-3-[2-[6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one is O=C1C=CC(=CCCCCCO)OC1C(Cc1ccccc1)C(=O)N1C(=O)OCC1Cc1ccccc1.

What is the InChIKey of 4-benzyl-3-[2-[6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?

The InChIKey is RNHGGYCBAYSFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6/c32-18-10-2-1-9-15-25-16-17-27(33)28(37-25)26(20-23-13-7-4-8-14-23)29(34)31-24(21-36-30(31)35)19-22-11-5-3-6-12-22/h3-8,11-17,24,26,28,32H,1-2,9-10,18-21H2.

What are the key properties of 4-benzyl-3-[2-[6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?

4-benzyl-3-[2-[6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 503.60 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-3-[2-[6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 5243031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).