[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate

C20H15BrCl2N2O5 — CID 19296107

About [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate (PubChem CID 19296107) has the molecular formula C20H15BrCl2N2O5 and a molecular weight of 514.16 g/mol. Its IUPAC name is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate
• PubChem CID: 19296107
• Molecular Formula: C20H15BrCl2N2O5
• Molecular Weight: 514.16 g/mol
• Exact Mass: 511.95
• IUPAC Name: [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate
• SMILES: COc1ccc(Cl)cc1/C(N)=N/OC(=O)c1ccc(COc2ccc(Br)cc2Cl)o1
• InChI: InChI=1S/C20H15BrCl2N2O5/c1-27-16-6-3-12(22)9-14(16)19(24)25-30-20(26)18-7-4-13(29-18)10-28-17-5-2-11(21)8-15(17)23/h2-9H,10H2,1H3,(H2,24,25)
• InChIKey: QDXPHHIMCNRKIC-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.16
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate?

The IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate (CID 19296107) is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate.

What is the SMILES notation for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate?

The canonical SMILES for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate is COc1ccc(Cl)cc1/C(N)=N/OC(=O)c1ccc(COc2ccc(Br)cc2Cl)o1.

What is the InChIKey of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate?

The InChIKey is QDXPHHIMCNRKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrCl2N2O5/c1-27-16-6-3-12(22)9-14(16)19(24)25-30-20(26)18-7-4-13(29-18)10-28-17-5-2-11(21)8-15(17)23/h2-9H,10H2,1H3,(H2,24,25).

What are the key properties of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate?

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate has a molecular weight of 514.16 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 19296107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).