N-[(2-ethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide

C33H38N2O5 — CID 91419613

About N-[(2-ethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide

N-[(2-ethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide (PubChem CID 91419613) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(2-ethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide
• PubChem CID: 91419613
• Molecular Formula: C33H38N2O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.28
• IUPAC Name: N-[(2-ethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide
• SMILES: CCOc1ccccc1CNC(=O)Cc1cccc(CC(O)(CC2(CC)C=CC=N2)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C33H38N2O5/c1-3-32(15-8-16-35-32)23-33(39,28-13-14-29(37)27(19-28)22-36)20-25-10-7-9-24(17-25)18-31(38)34-21-26-11-5-6-12-30(26)40-4-2/h5-17,19,36-37,39H,3-4,18,20-23H2,1-2H3,(H,34,38)
• InChIKey: TXVMXDHBEVOLOE-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 111.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide?

The IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide (CID 91419613) is N-[(2-ethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide.

What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide?

The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide is CCOc1ccccc1CNC(=O)Cc1cccc(CC(O)(CC2(CC)C=CC=N2)c2ccc(O)c(CO)c2)c1.

What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide?

The InChIKey is TXVMXDHBEVOLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-3-32(15-8-16-35-32)23-33(39,28-13-14-29(37)27(19-28)22-36)20-25-10-7-9-24(17-25)18-31(38)34-21-26-11-5-6-12-30(26)40-4-2/h5-17,19,36-37,39H,3-4,18,20-23H2,1-2H3,(H,34,38).

What are the key properties of N-[(2-ethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide?

N-[(2-ethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide has a molecular weight of 542.68 g/mol, XLogP of 4.75, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-ethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide is sourced from PubChem (CID 91419613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).