5-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

C28H23BrClIN2O4 — CID 126018856

About 5-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126018856) has the molecular formula C28H23BrClIN2O4 and a molecular weight of 693.76 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
• PubChem CID: 126018856
• Molecular Formula: C28H23BrClIN2O4
• Molecular Weight: 693.76 g/mol
• Exact Mass: 691.96
• IUPAC Name: 5-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
• SMILES: C=CCc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)cc(OCC)c1OCc1ccccc1Cl
• InChI: InChI=1S/C28H23BrClIN2O4/c1-3-7-18-10-17(11-24(35-4-2)27(18)36-16-19-8-5-6-9-22(19)30)15-32-33-28(34)25-13-20-12-21(29)14-23(31)26(20)37-25/h3,5-6,8-15H,1,4,7,16H2,2H3,(H,33,34)/b32-15-
• InChIKey: PVNWAMVQUKPZJE-CNCDYAKUSA-N
• XLogP: 7.92
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.76
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The IUPAC name of 5-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126018856) is 5-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is C=CCc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)cc(OCC)c1OCc1ccccc1Cl.

What is the InChIKey of 5-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The InChIKey is PVNWAMVQUKPZJE-CNCDYAKUSA-N. The full InChI is InChI=1S/C28H23BrClIN2O4/c1-3-7-18-10-17(11-24(35-4-2)27(18)36-16-19-8-5-6-9-22(19)30)15-32-33-28(34)25-13-20-12-21(29)14-23(31)26(20)37-25/h3,5-6,8-15H,1,4,7,16H2,2H3,(H,33,34)/b32-15-.

What are the key properties of 5-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

5-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 693.76 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126018856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).