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

C37H31N3O6 — CID 126409200

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

3-[[1-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid (PubChem CID 126409200) has the molecular formula C37H31N3O6 and a molecular weight of 613.67 g/mol. Its IUPAC name is 3-[[1-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[1-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
• PubChem CID: 126409200
• Molecular Formula: C37H31N3O6
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.22
• IUPAC Name: 3-[[1-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3c(OCc4cccc(C(=O)O)c4)ccc4ccccc34)o2)cc1
• InChI: InChI=1S/C37H31N3O6/c1-24-10-11-25(2)40(24)29-13-15-30(16-14-29)44-23-31-17-19-35(46-31)36(41)39-38-21-33-32-9-4-3-7-27(32)12-18-34(33)45-22-26-6-5-8-28(20-26)37(42)43/h3-21H,22-23H2,1-2H3,(H,39,41)(H,42,43)/b38-21+
• InChIKey: QVLASLRVKSTROU-BBUXEPKYSA-N
• XLogP: 7.46
• TPSA: 115.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[1-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid?

The IUPAC name of 3-[[1-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid (CID 126409200) is 3-[[1-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid.

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

The canonical SMILES for 3-[[1-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3c(OCc4cccc(C(=O)O)c4)ccc4ccccc34)o2)cc1.

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

The InChIKey is QVLASLRVKSTROU-BBUXEPKYSA-N. The full InChI is InChI=1S/C37H31N3O6/c1-24-10-11-25(2)40(24)29-13-15-30(16-14-29)44-23-31-17-19-35(46-31)36(41)39-38-21-33-32-9-4-3-7-27(32)12-18-34(33)45-22-26-6-5-8-28(20-26)37(42)43/h3-21H,22-23H2,1-2H3,(H,39,41)(H,42,43)/b38-21+.

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

3-[[1-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid has a molecular weight of 613.67 g/mol, XLogP of 7.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 126409200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).