3-[[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid

C35H31Br2N3O7 — CID 126404732

About 3-[[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid

3-[[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 126404732) has the molecular formula C35H31Br2N3O7 and a molecular weight of 765.45 g/mol. Its IUPAC name is 3-[[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126404732
• Molecular Formula: C35H31Br2N3O7
• Molecular Weight: 765.45 g/mol
• Exact Mass: 763.05
• IUPAC Name: 3-[[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c(Br)c(Br)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C35H31Br2N3O7/c1-4-44-30-17-25(31(36)32(37)33(30)46-19-23-6-5-7-24(16-23)35(42)43)18-38-39-34(41)29-15-14-28(47-29)20-45-27-12-10-26(11-13-27)40-21(2)8-9-22(40)3/h5-18H,4,19-20H2,1-3H3,(H,39,41)(H,42,43)/b38-18+
• InChIKey: BYMOEMGWTOXLEC-CDLBOOTPSA-N
• XLogP: 8.23
• TPSA: 124.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.45
LogP ≤ 5	8.23
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 3-[[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid (CID 126404732) is 3-[[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c(Br)c(Br)c1OCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?

The InChIKey is BYMOEMGWTOXLEC-CDLBOOTPSA-N. The full InChI is InChI=1S/C35H31Br2N3O7/c1-4-44-30-17-25(31(36)32(37)33(30)46-19-23-6-5-7-24(16-23)35(42)43)18-38-39-34(41)29-15-14-28(47-29)20-45-27-12-10-26(11-13-27)40-21(2)8-9-22(40)3/h5-18H,4,19-20H2,1-3H3,(H,39,41)(H,42,43)/b38-18+.

What are the key properties of 3-[[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid?

3-[[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 765.45 g/mol, XLogP of 8.23, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126404732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).