methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate

C24H28ClNO5S — CID 173217101

About methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate

methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate (PubChem CID 173217101) has the molecular formula C24H28ClNO5S and a molecular weight of 478.01 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate
• PubChem CID: 173217101
• Molecular Formula: C24H28ClNO5S
• Molecular Weight: 478.01 g/mol
• Exact Mass: 477.14
• IUPAC Name: methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate
• SMILES: CCCc1c(OCCCSc2ccc(CC(=O)OC)cc2Cl)ccc2c1OCC2=NOC
• InChI: InChI=1S/C24H28ClNO5S/c1-4-6-18-21(9-8-17-20(26-29-3)15-31-24(17)18)30-11-5-12-32-22-10-7-16(13-19(22)25)14-23(27)28-2/h7-10,13H,4-6,11-12,14-15H2,1-3H3
• InChIKey: OBRDLIOVYSDHDI-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 66.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.01
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate?

The IUPAC name of methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate (CID 173217101) is methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate?

The canonical SMILES for methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate is CCCc1c(OCCCSc2ccc(CC(=O)OC)cc2Cl)ccc2c1OCC2=NOC.

What is the InChIKey of methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate?

The InChIKey is OBRDLIOVYSDHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO5S/c1-4-6-18-21(9-8-17-20(26-29-3)15-31-24(17)18)30-11-5-12-32-22-10-7-16(13-19(22)25)14-23(27)28-2/h7-10,13H,4-6,11-12,14-15H2,1-3H3.

What are the key properties of methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate?

methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate has a molecular weight of 478.01 g/mol, XLogP of 5.31, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate is sourced from PubChem (CID 173217101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).