2-[2-methyl-4-[2-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxyimino]ethyl]phenoxy]butanoic acid

C27H32N2O4S — CID 173144380

About 2-[2-methyl-4-[2-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxyimino]ethyl]phenoxy]butanoic acid

2-[2-methyl-4-[2-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxyimino]ethyl]phenoxy]butanoic acid (PubChem CID 173144380) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxyimino]ethyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[2-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxyimino]ethyl]phenoxy]butanoic acid
• PubChem CID: 173144380
• Molecular Formula: C27H32N2O4S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.21
• IUPAC Name: 2-[2-methyl-4-[2-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxyimino]ethyl]phenoxy]butanoic acid
• SMILES: CCC(Oc1ccc(CC=NOCCn2c(C)ccc2-c2ccc(SC)cc2)cc1C)C(=O)O
• InChI: InChI=1S/C27H32N2O4S/c1-5-25(27(30)31)33-26-13-7-21(18-19(26)2)14-15-28-32-17-16-29-20(3)6-12-24(29)22-8-10-23(34-4)11-9-22/h6-13,15,18,25H,5,14,16-17H2,1-4H3,(H,30,31)
• InChIKey: RZLQVYGFPDVQIZ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 73.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxyimino]ethyl]phenoxy]butanoic acid?

The IUPAC name of 2-[2-methyl-4-[2-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxyimino]ethyl]phenoxy]butanoic acid (CID 173144380) is 2-[2-methyl-4-[2-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxyimino]ethyl]phenoxy]butanoic acid.

What is the SMILES notation for 2-[2-methyl-4-[2-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxyimino]ethyl]phenoxy]butanoic acid?

The canonical SMILES for 2-[2-methyl-4-[2-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxyimino]ethyl]phenoxy]butanoic acid is CCC(Oc1ccc(CC=NOCCn2c(C)ccc2-c2ccc(SC)cc2)cc1C)C(=O)O.

What is the InChIKey of 2-[2-methyl-4-[2-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxyimino]ethyl]phenoxy]butanoic acid?

The InChIKey is RZLQVYGFPDVQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-5-25(27(30)31)33-26-13-7-21(18-19(26)2)14-15-28-32-17-16-29-20(3)6-12-24(29)22-8-10-23(34-4)11-9-22/h6-13,15,18,25H,5,14,16-17H2,1-4H3,(H,30,31).

What are the key properties of 2-[2-methyl-4-[2-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxyimino]ethyl]phenoxy]butanoic acid?

2-[2-methyl-4-[2-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxyimino]ethyl]phenoxy]butanoic acid has a molecular weight of 480.63 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[2-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxyimino]ethyl]phenoxy]butanoic acid is sourced from PubChem (CID 173144380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).