5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

C22H21BrClIN2O4 — CID 126015756

About 5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126015756) has the molecular formula C22H21BrClIN2O4 and a molecular weight of 619.68 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
• PubChem CID: 126015756
• Molecular Formula: C22H21BrClIN2O4
• Molecular Weight: 619.68 g/mol
• Exact Mass: 617.94
• IUPAC Name: 5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)cc(Cl)c1O[C@H](C)CC
• InChI: InChI=1S/C22H21BrClIN2O4/c1-4-12(3)30-21-16(24)6-13(7-18(21)29-5-2)11-26-27-22(28)19-9-14-8-15(23)10-17(25)20(14)31-19/h6-12H,4-5H2,1-3H3,(H,27,28)/b26-11-/t12-/m1/s1
• InChIKey: BUOLKKZIJWDSPG-KKVYMNCZSA-N
• XLogP: 6.79
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	6.79
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The IUPAC name of 5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126015756) is 5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is CCOc1cc(/C=N\NC(=O)c2cc3cc(Br)cc(I)c3o2)cc(Cl)c1O[C@H](C)CC.

What is the InChIKey of 5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

The InChIKey is BUOLKKZIJWDSPG-KKVYMNCZSA-N. The full InChI is InChI=1S/C22H21BrClIN2O4/c1-4-12(3)30-21-16(24)6-13(7-18(21)29-5-2)11-26-27-22(28)19-9-14-8-15(23)10-17(25)20(14)31-19/h6-12H,4-5H2,1-3H3,(H,27,28)/b26-11-/t12-/m1/s1.

What are the key properties of 5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?

5-bromo-N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 619.68 g/mol, XLogP of 6.79, 8 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-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126015756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).