2-[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid

C23H26ClNO5S — CID 56993742

IUPAC2-[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid
SMILESCCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(NOC)coc12
InChIInChI=1S/C23H26ClNO5S/c1-3-5-17-20(8-7-16-19(25-28-2)14-30-23(16)17)29-10-4-11-31-21-9-6-15(12-18(21)24)13-22(26)27/h6-9,12,14,25H,3-5,10-11,13H2,1-2H3,(H,26,27)
InChIKeyXAIMGPQPDJDXFY-UHFFFAOYSA-N
MW463.98 g/mol
LogP6.20
Rot. Bonds12

About 2-[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid

2-[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid (PubChem CID 56993742) has the molecular formula C23H26ClNO5S and a molecular weight of 463.98 g/mol. Its IUPAC name is 2-[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid
PubChem CID56993742
Molecular FormulaC23H26ClNO5S
Molecular Weight463.98 g/mol
Exact Mass463.12
IUPAC Name2-[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid
SMILESCCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(NOC)coc12
InChIInChI=1S/C23H26ClNO5S/c1-3-5-17-20(8-7-16-19(25-28-2)14-30-23(16)17)29-10-4-11-31-21-9-6-15(12-18(21)24)13-22(26)27/h6-9,12,14,25H,3-5,10-11,13H2,1-2H3,(H,26,27)
InChIKeyXAIMGPQPDJDXFY-UHFFFAOYSA-N
XLogP6.20
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.98
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid (CID 56993742) is 2-[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid is CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(NOC)coc12.
What is the InChIKey of 2-[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid?
The InChIKey is XAIMGPQPDJDXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO5S/c1-3-5-17-20(8-7-16-19(25-28-2)14-30-23(16)17)29-10-4-11-31-21-9-6-15(12-18(21)24)13-22(26)27/h6-9,12,14,25H,3-5,10-11,13H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid?
2-[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid has a molecular weight of 463.98 g/mol, XLogP of 6.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[3-[[3-(methoxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 56993742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).