5,7-dibromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide

C23H14Br2ClIN2O3 — CID 21375828

About 5,7-dibromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21375828) has the molecular formula C23H14Br2ClIN2O3 and a molecular weight of 688.54 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 21375828
• Molecular Formula: C23H14Br2ClIN2O3
• Molecular Weight: 688.54 g/mol
• Exact Mass: 685.81
• IUPAC Name: 5,7-dibromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: O=C(N/N=C\c1ccc(OCc2ccccc2Cl)c(I)c1)c1cc2cc(Br)cc(Br)c2o1
• InChI: InChI=1S/C23H14Br2ClIN2O3/c24-16-8-15-9-21(32-22(15)17(25)10-16)23(30)29-28-11-13-5-6-20(19(27)7-13)31-12-14-3-1-2-4-18(14)26/h1-11H,12H2,(H,29,30)/b28-11-
• InChIKey: IVPHHNHRPVSRMZ-FXMZOFOKSA-N
• XLogP: 7.56
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.54
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21375828) is 5,7-dibromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5,7-dibromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5,7-dibromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C\c1ccc(OCc2ccccc2Cl)c(I)c1)c1cc2cc(Br)cc(Br)c2o1.

What is the InChIKey of 5,7-dibromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide?

The InChIKey is IVPHHNHRPVSRMZ-FXMZOFOKSA-N. The full InChI is InChI=1S/C23H14Br2ClIN2O3/c24-16-8-15-9-21(32-22(15)17(25)10-16)23(30)29-28-11-13-5-6-20(19(27)7-13)31-12-14-3-1-2-4-18(14)26/h1-11H,12H2,(H,29,30)/b28-11-.

What are the key properties of 5,7-dibromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide?

5,7-dibromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 688.54 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dibromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21375828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).