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

C24H28ClNO5S — CID 173217101

IUPACmethyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate
SMILESCCCc1c(OCCCSc2ccc(CC(=O)OC)cc2Cl)ccc2c1OCC2=NOC
InChIInChI=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
InChIKeyOBRDLIOVYSDHDI-UHFFFAOYSA-N
MW478.01 g/mol
LogP5.31
Rot. Bonds11

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 Namemethyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate
PubChem CID173217101
Molecular FormulaC24H28ClNO5S
Molecular Weight478.01 g/mol
Exact Mass477.14
IUPAC Namemethyl 2-[3-chloro-4-[3-[(3-methoxyimino-7-propyl-1-benzofuran-6-yl)oxy]propylsulfanyl]phenyl]acetate
SMILESCCCc1c(OCCCSc2ccc(CC(=O)OC)cc2Cl)ccc2c1OCC2=NOC
InChIInChI=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
InChIKeyOBRDLIOVYSDHDI-UHFFFAOYSA-N
XLogP5.31
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.01
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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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).