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

C29H28BrN3O7 — CID 126410406

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

(2R)-2-[4-bromo-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid (PubChem CID 126410406) has the molecular formula C29H28BrN3O7 and a molecular weight of 610.46 g/mol. Its IUPAC name is (2R)-2-[4-bromo-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-bromo-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
• PubChem CID: 126410406
• Molecular Formula: C29H28BrN3O7
• Molecular Weight: 610.46 g/mol
• Exact Mass: 609.11
• IUPAC Name: (2R)-2-[4-bromo-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
• SMILES: COc1cc(Br)cc(C=NNC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c1O[C@H](C)C(=O)O
• InChI: InChI=1S/C29H28BrN3O7/c1-17-5-6-18(2)33(17)22-7-9-23(10-8-22)38-16-24-11-12-25(40-24)28(34)32-31-15-20-13-21(30)14-26(37-4)27(20)39-19(3)29(35)36/h5-15,19H,16H2,1-4H3,(H,32,34)(H,35,36)/t19-/m1/s1
• InChIKey: VPPOOWTZJRPSOH-LJQANCHMSA-N
• XLogP: 5.65
• TPSA: 124.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.46
LogP ≤ 5	5.65
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 (2R)-2-[4-bromo-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid?

The IUPAC name of (2R)-2-[4-bromo-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid (CID 126410406) is (2R)-2-[4-bromo-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid.

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

The canonical SMILES for (2R)-2-[4-bromo-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid is COc1cc(Br)cc(C=NNC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c1O[C@H](C)C(=O)O.

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

The InChIKey is VPPOOWTZJRPSOH-LJQANCHMSA-N. The full InChI is InChI=1S/C29H28BrN3O7/c1-17-5-6-18(2)33(17)22-7-9-23(10-8-22)38-16-24-11-12-25(40-24)28(34)32-31-15-20-13-21(30)14-26(37-4)27(20)39-19(3)29(35)36/h5-15,19H,16H2,1-4H3,(H,32,34)(H,35,36)/t19-/m1/s1.

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

(2R)-2-[4-bromo-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid has a molecular weight of 610.46 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-bromo-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126410406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).