2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid

C26H31NO4 — CID 144802895

About 2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid

2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid (PubChem CID 144802895) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 144802895
• Molecular Formula: C26H31NO4
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.23
• IUPAC Name: 2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
• SMILES: CCOCC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(C)cc2)cc1)C(=O)O
• InChI: InChI=1S/C26H31NO4/c1-4-30-18-23(26(28)29)17-21-8-12-24(13-9-21)31-16-15-27-20(3)7-14-25(27)22-10-5-19(2)6-11-22/h5-14,23H,4,15-18H2,1-3H3,(H,28,29)
• InChIKey: GMJFRUFJCHJRCK-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 60.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid (CID 144802895) is 2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid is CCOCC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(C)cc2)cc1)C(=O)O.

What is the InChIKey of 2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?

The InChIKey is GMJFRUFJCHJRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-4-30-18-23(26(28)29)17-21-8-12-24(13-9-21)31-16-15-27-20(3)7-14-25(27)22-10-5-19(2)6-11-22/h5-14,23H,4,15-18H2,1-3H3,(H,28,29).

What are the key properties of 2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?

2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 421.54 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(ethoxymethyl)-3-[4-[2-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 144802895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).