2-[2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid

C28H27N3O7 — CID 126404689

About 2-[2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid

2-[2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 126404689) has the molecular formula C28H27N3O7 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
• PubChem CID: 126404689
• Molecular Formula: C28H27N3O7
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-[2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
• SMILES: COc1cccc(C=NNC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c1OCC(=O)O
• InChI: InChI=1S/C28H27N3O7/c1-18-7-8-19(2)31(18)21-9-11-22(12-10-21)36-16-23-13-14-25(38-23)28(34)30-29-15-20-5-4-6-24(35-3)27(20)37-17-26(32)33/h4-15H,16-17H2,1-3H3,(H,30,34)(H,32,33)
• InChIKey: BQLODBHXZQEYLJ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 124.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid (CID 126404689) is 2-[2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid is COc1cccc(C=NNC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c1OCC(=O)O.

What is the InChIKey of 2-[2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?

The InChIKey is BQLODBHXZQEYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O7/c1-18-7-8-19(2)31(18)21-9-11-22(12-10-21)36-16-23-13-14-25(38-23)28(34)30-29-15-20-5-4-6-24(35-3)27(20)37-17-26(32)33/h4-15H,16-17H2,1-3H3,(H,30,34)(H,32,33).

What are the key properties of 2-[2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid?

2-[2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 517.54 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126404689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).