5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide

C23H13Br2Cl3N2O3 — CID 126024892

About 5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide

5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126024892) has the molecular formula C23H13Br2Cl3N2O3 and a molecular weight of 631.54 g/mol. Its IUPAC name is 5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 126024892
• Molecular Formula: C23H13Br2Cl3N2O3
• Molecular Weight: 631.54 g/mol
• Exact Mass: 627.84
• IUPAC Name: 5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: O=C(N/N=C/c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(Br)c1)c1cc2cc(Cl)ccc2o1
• InChI: InChI=1S/C23H13Br2Cl3N2O3/c24-17-5-12(6-18(25)22(17)32-11-13-1-2-16(27)9-19(13)28)10-29-30-23(31)21-8-14-7-15(26)3-4-20(14)33-21/h1-10H,11H2,(H,30,31)/b29-10+
• InChIKey: KTGZMOKXJOVWKC-VYVUJPJFSA-N
• XLogP: 8.26
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.54
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126024892) is 5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C/c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(Br)c1)c1cc2cc(Cl)ccc2o1.

What is the InChIKey of 5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The InChIKey is KTGZMOKXJOVWKC-VYVUJPJFSA-N. The full InChI is InChI=1S/C23H13Br2Cl3N2O3/c24-17-5-12(6-18(25)22(17)32-11-13-1-2-16(27)9-19(13)28)10-29-30-23(31)21-8-14-7-15(26)3-4-20(14)33-21/h1-10H,11H2,(H,30,31)/b29-10+.

What are the key properties of 5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide?

5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 631.54 g/mol, XLogP of 8.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126024892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).