[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate

C41H40N2O10 — CID 4979069

About [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate

[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate (PubChem CID 4979069) has the molecular formula C41H40N2O10 and a molecular weight of 720.78 g/mol. Its IUPAC name is [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
• PubChem CID: 4979069
• Molecular Formula: C41H40N2O10
• Molecular Weight: 720.78 g/mol
• Exact Mass: 720.27
• IUPAC Name: [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
• SMILES: COc1ccc(C(=O)n2c(=O)c(C)cn(C3CC(OC(C)=O)C(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c2=O)cc1
• InChI: InChI=1S/C41H40N2O10/c1-26-24-42(40(47)43(38(26)45)39(46)28-11-17-32(48-3)18-12-28)37-23-35(52-27(2)44)36(53-37)25-51-41(29-9-7-6-8-10-29,30-13-19-33(49-4)20-14-30)31-15-21-34(50-5)22-16-31/h6-22,24,35-37H,23,25H2,1-5H3
• InChIKey: XLGBXHBEJSUKLL-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 133.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.78
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate?

The IUPAC name of [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate (CID 4979069) is [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate.

What is the SMILES notation for [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate?

The canonical SMILES for [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate is COc1ccc(C(=O)n2c(=O)c(C)cn(C3CC(OC(C)=O)C(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)O3)c2=O)cc1.

What is the InChIKey of [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate?

The InChIKey is XLGBXHBEJSUKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N2O10/c1-26-24-42(40(47)43(38(26)45)39(46)28-11-17-32(48-3)18-12-28)37-23-35(52-27(2)44)36(53-37)25-51-41(29-9-7-6-8-10-29,30-13-19-33(49-4)20-14-30)31-15-21-34(50-5)22-16-31/h6-22,24,35-37H,23,25H2,1-5H3.

What are the key properties of [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate?

[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate has a molecular weight of 720.78 g/mol, XLogP of 5.26, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[3-(4-methoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 4979069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).