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

C22H24ClNO5S — CID 54535507

IUPAC2-[3-chloro-4-[3-[[3-(hydroxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid
SMILESCCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(NO)coc12
InChIInChI=1S/C22H24ClNO5S/c1-2-4-16-19(7-6-15-18(24-27)13-29-22(15)16)28-9-3-10-30-20-8-5-14(11-17(20)23)12-21(25)26/h5-8,11,13,24,27H,2-4,9-10,12H2,1H3,(H,25,26)
InChIKeyYZMOGCNWVZCMGS-UHFFFAOYSA-N
MW449.96 g/mol
LogP6.03
Rot. Bonds11

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

2-[3-chloro-4-[3-[[3-(hydroxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid (PubChem CID 54535507) has the molecular formula C22H24ClNO5S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-[3-chloro-4-[3-[[3-(hydroxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[3-[[3-(hydroxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid
PubChem CID54535507
Molecular FormulaC22H24ClNO5S
Molecular Weight449.96 g/mol
Exact Mass449.11
IUPAC Name2-[3-chloro-4-[3-[[3-(hydroxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid
SMILESCCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(NO)coc12
InChIInChI=1S/C22H24ClNO5S/c1-2-4-16-19(7-6-15-18(24-27)13-29-22(15)16)28-9-3-10-30-20-8-5-14(11-17(20)23)12-21(25)26/h5-8,11,13,24,27H,2-4,9-10,12H2,1H3,(H,25,26)
InChIKeyYZMOGCNWVZCMGS-UHFFFAOYSA-N
XLogP6.03
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 56.03
H-Bond Donors ≤ 53
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-(hydroxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[3-[[3-(hydroxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid (CID 54535507) is 2-[3-chloro-4-[3-[[3-(hydroxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[3-[[3-(hydroxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[3-[[3-(hydroxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid is CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(NO)coc12.
What is the InChIKey of 2-[3-chloro-4-[3-[[3-(hydroxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid?
The InChIKey is YZMOGCNWVZCMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO5S/c1-2-4-16-19(7-6-15-18(24-27)13-29-22(15)16)28-9-3-10-30-20-8-5-14(11-17(20)23)12-21(25)26/h5-8,11,13,24,27H,2-4,9-10,12H2,1H3,(H,25,26).
What are the key properties of 2-[3-chloro-4-[3-[[3-(hydroxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid?
2-[3-chloro-4-[3-[[3-(hydroxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid has a molecular weight of 449.96 g/mol, XLogP of 6.03, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[3-[[3-(hydroxyamino)-7-propyl-1-benzofuran-6-yl]oxy]propylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 54535507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).