[4-chloro-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] acetate

C28H26ClN3O6 — CID 126409194

About [4-chloro-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] acetate

[4-chloro-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] acetate (PubChem CID 126409194) has the molecular formula C28H26ClN3O6 and a molecular weight of 535.98 g/mol. Its IUPAC name is [4-chloro-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-chloro-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] acetate
• PubChem CID: 126409194
• Molecular Formula: C28H26ClN3O6
• Molecular Weight: 535.98 g/mol
• Exact Mass: 535.15
• IUPAC Name: [4-chloro-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] acetate
• SMILES: COc1cc(Cl)cc(C=NNC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c1OC(C)=O
• InChI: InChI=1S/C28H26ClN3O6/c1-17-5-6-18(2)32(17)22-7-9-23(10-8-22)36-16-24-11-12-25(38-24)28(34)31-30-15-20-13-21(29)14-26(35-4)27(20)37-19(3)33/h5-15H,16H2,1-4H3,(H,31,34)
• InChIKey: QVDOTDLLVOSPHV-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.98
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] acetate?

The IUPAC name of [4-chloro-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] acetate (CID 126409194) is [4-chloro-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] acetate.

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

The canonical SMILES for [4-chloro-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] acetate is COc1cc(Cl)cc(C=NNC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c1OC(C)=O.

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

The InChIKey is QVDOTDLLVOSPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O6/c1-17-5-6-18(2)32(17)22-7-9-23(10-8-22)36-16-24-11-12-25(38-24)28(34)31-30-15-20-13-21(29)14-26(35-4)27(20)37-19(3)33/h5-15H,16H2,1-4H3,(H,31,34).

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

[4-chloro-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] acetate has a molecular weight of 535.98 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] acetate is sourced from PubChem (CID 126409194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).