N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C38H37N3O8 — CID 5240352

About N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 5240352) has the molecular formula C38H37N3O8 and a molecular weight of 663.73 g/mol. Its IUPAC name is N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 5240352
• Molecular Formula: C38H37N3O8
• Molecular Weight: 663.73 g/mol
• Exact Mass: 663.26
• IUPAC Name: N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OCC2OC(n3ccc(NC(=O)c4ccccc4)nc3=O)C(OC)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H37N3O8/c1-45-29-18-14-27(15-19-29)38(26-12-8-5-9-13-26,28-16-20-30(46-2)21-17-28)48-24-31-33(42)34(47-3)36(49-31)41-23-22-32(40-37(41)44)39-35(43)25-10-6-4-7-11-25/h4-23,31,33-34,36,42H,24H2,1-3H3,(H,39,40,43,44)
• InChIKey: WXJKGOQQYUVNQW-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 130.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.73
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 5240352) is N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OCC2OC(n3ccc(NC(=O)c4ccccc4)nc3=O)C(OC)C2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is WXJKGOQQYUVNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N3O8/c1-45-29-18-14-27(15-19-29)38(26-12-8-5-9-13-26,28-16-20-30(46-2)21-17-28)48-24-31-33(42)34(47-3)36(49-31)41-23-22-32(40-37(41)44)39-35(43)25-10-6-4-7-11-25/h4-23,31,33-34,36,42H,24H2,1-3H3,(H,39,40,43,44).

What are the key properties of N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 663.73 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 5240352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).