4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal

C30H31NO5 — CID 87353998

About 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal

4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal (PubChem CID 87353998) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal.

Molecular Properties

• Compound Name: 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal
• PubChem CID: 87353998
• Molecular Formula: C30H31NO5
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.22
• IUPAC Name: 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal
• SMILES: Cc1cc(OCc2ccccc2)cc(C)c1CC(CC=O)C(=O)N1C(=O)OCC1Cc1ccccc1
• InChI: InChI=1S/C30H31NO5/c1-21-15-27(35-19-24-11-7-4-8-12-24)16-22(2)28(21)18-25(13-14-32)29(33)31-26(20-36-30(31)34)17-23-9-5-3-6-10-23/h3-12,14-16,25-26H,13,17-20H2,1-2H3
• InChIKey: NUXITWOJHDXZNQ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal?

The IUPAC name of 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal (CID 87353998) is 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal.

What is the SMILES notation for 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal?

The canonical SMILES for 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal is Cc1cc(OCc2ccccc2)cc(C)c1CC(CC=O)C(=O)N1C(=O)OCC1Cc1ccccc1.

What is the InChIKey of 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal?

The InChIKey is NUXITWOJHDXZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-21-15-27(35-19-24-11-7-4-8-12-24)16-22(2)28(21)18-25(13-14-32)29(33)31-26(20-36-30(31)34)17-23-9-5-3-6-10-23/h3-12,14-16,25-26H,13,17-20H2,1-2H3.

What are the key properties of 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal?

4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal has a molecular weight of 485.58 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal is sourced from PubChem (CID 87353998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).