[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate

C20H16ClFN2O4 — CID 19291920

About [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate (PubChem CID 19291920) has the molecular formula C20H16ClFN2O4 and a molecular weight of 402.81 g/mol. Its IUPAC name is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate
• PubChem CID: 19291920
• Molecular Formula: C20H16ClFN2O4
• Molecular Weight: 402.81 g/mol
• Exact Mass: 402.08
• IUPAC Name: [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate
• SMILES: Cc1cc(Cl)ccc1OCc1ccc(C(=O)O/N=C(\N)c2ccc(F)cc2)o1
• InChI: InChI=1S/C20H16ClFN2O4/c1-12-10-14(21)4-8-17(12)26-11-16-7-9-18(27-16)20(25)28-24-19(23)13-2-5-15(22)6-3-13/h2-10H,11H2,1H3,(H2,23,24)
• InChIKey: CFMDUIUXJCKRTO-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 87.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.81
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-fluorophenyl)methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate?

The IUPAC name of [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate (CID 19291920) is [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate.

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

The canonical SMILES for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate is Cc1cc(Cl)ccc1OCc1ccc(C(=O)O/N=C(\N)c2ccc(F)cc2)o1.

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

The InChIKey is CFMDUIUXJCKRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O4/c1-12-10-14(21)4-8-17(12)26-11-16-7-9-18(27-16)20(25)28-24-19(23)13-2-5-15(22)6-3-13/h2-10H,11H2,1H3,(H2,23,24).

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

[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate has a molecular weight of 402.81 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino-(4-fluorophenyl)methylidene]amino] 5-[(4-chloro-2-methylphenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 19291920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).