2-(3,4-dimethoxyphenyl)-N-[4-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-hydroxyphenyl]methyl]-2-hydroxyphenyl]acetamide

C33H34N2O8 — CID 2953970

About 2-(3,4-dimethoxyphenyl)-N-[4-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-hydroxyphenyl]methyl]-2-hydroxyphenyl]acetamide

2-(3,4-dimethoxyphenyl)-N-[4-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-hydroxyphenyl]methyl]-2-hydroxyphenyl]acetamide (PubChem CID 2953970) has the molecular formula C33H34N2O8 and a molecular weight of 586.64 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[4-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-hydroxyphenyl]methyl]-2-hydroxyphenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[4-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-hydroxyphenyl]methyl]-2-hydroxyphenyl]acetamide
• PubChem CID: 2953970
• Molecular Formula: C33H34N2O8
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.23
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[4-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-hydroxyphenyl]methyl]-2-hydroxyphenyl]acetamide
• SMILES: COc1ccc(CC(=O)Nc2ccc(Cc3ccc(NC(=O)Cc4ccc(OC)c(OC)c4)c(O)c3)cc2O)cc1OC
• InChI: InChI=1S/C33H34N2O8/c1-40-28-11-7-22(16-30(28)42-3)18-32(38)34-24-9-5-20(14-26(24)36)13-21-6-10-25(27(37)15-21)35-33(39)19-23-8-12-29(41-2)31(17-23)43-4/h5-12,14-17,36-37H,13,18-19H2,1-4H3,(H,34,38)(H,35,39)
• InChIKey: FMCXLDJCLVOMAZ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 135.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[4-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-hydroxyphenyl]methyl]-2-hydroxyphenyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[4-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-hydroxyphenyl]methyl]-2-hydroxyphenyl]acetamide (CID 2953970) is 2-(3,4-dimethoxyphenyl)-N-[4-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-hydroxyphenyl]methyl]-2-hydroxyphenyl]acetamide.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[4-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-hydroxyphenyl]methyl]-2-hydroxyphenyl]acetamide?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[4-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-hydroxyphenyl]methyl]-2-hydroxyphenyl]acetamide is COc1ccc(CC(=O)Nc2ccc(Cc3ccc(NC(=O)Cc4ccc(OC)c(OC)c4)c(O)c3)cc2O)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[4-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-hydroxyphenyl]methyl]-2-hydroxyphenyl]acetamide?

The InChIKey is FMCXLDJCLVOMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O8/c1-40-28-11-7-22(16-30(28)42-3)18-32(38)34-24-9-5-20(14-26(24)36)13-21-6-10-25(27(37)15-21)35-33(39)19-23-8-12-29(41-2)31(17-23)43-4/h5-12,14-17,36-37H,13,18-19H2,1-4H3,(H,34,38)(H,35,39).

What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[4-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-hydroxyphenyl]methyl]-2-hydroxyphenyl]acetamide?

2-(3,4-dimethoxyphenyl)-N-[4-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-hydroxyphenyl]methyl]-2-hydroxyphenyl]acetamide has a molecular weight of 586.64 g/mol, XLogP of 5.09, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[4-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-hydroxyphenyl]methyl]-2-hydroxyphenyl]acetamide is sourced from PubChem (CID 2953970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).