4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid

C31H31NO4S — CID 68981097

IUPAC4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(SCCCc2cc(C(c3ccccc3)c3ccccc3)c[nH]c2=O)c1
InChIInChI=1S/C31H31NO4S/c33-29(34)17-8-18-36-27-15-7-16-28(21-27)37-19-9-14-25-20-26(22-32-31(25)35)30(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-7,10-13,15-16,20-22,30H,8-9,14,17-19H2,(H,32,35)(H,33,34)
InChIKeyKJVXFUJMVYJQKE-UHFFFAOYSA-N
MW513.66 g/mol
LogP6.52
Rot. Bonds13

About 4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid

4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid (PubChem CID 68981097) has the molecular formula C31H31NO4S and a molecular weight of 513.66 g/mol. Its IUPAC name is 4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid
PubChem CID68981097
Molecular FormulaC31H31NO4S
Molecular Weight513.66 g/mol
Exact Mass513.20
IUPAC Name4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(SCCCc2cc(C(c3ccccc3)c3ccccc3)c[nH]c2=O)c1
InChIInChI=1S/C31H31NO4S/c33-29(34)17-8-18-36-27-15-7-16-28(21-27)37-19-9-14-25-20-26(22-32-31(25)35)30(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-7,10-13,15-16,20-22,30H,8-9,14,17-19H2,(H,32,35)(H,33,34)
InChIKeyKJVXFUJMVYJQKE-UHFFFAOYSA-N
XLogP6.52
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid with MolForge

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Related Compounds

4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid
CID 68982209
2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid
CID 54067504
ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate
CID 91023567
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
11-phenylsulfanylundecanoic acid
CID 4109674
9-phenoxynonanoic acid
CID 15887638
3-[3-(3-chlorophenyl)sulfanylpropoxy]benzoic acid
CID 63530993
4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid
CID 159319710
ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]propanoate
CID 68536298
2-[3-(carboxymethylsulfanyl)phenoxy]acetic acid
CID 86229245
17-[2-(3-carboxypropoxy)phenyl]sulfanylheptadecanoic acid
CID 18795828
9-[2-(3-carboxypropoxy)phenyl]sulfanylnonanoic acid
CID 18795778

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid?
The IUPAC name of 4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid (CID 68981097) is 4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(SCCCc2cc(C(c3ccccc3)c3ccccc3)c[nH]c2=O)c1.
What is the InChIKey of 4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid?
The InChIKey is KJVXFUJMVYJQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO4S/c33-29(34)17-8-18-36-27-15-7-16-28(21-27)37-19-9-14-25-20-26(22-32-31(25)35)30(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-7,10-13,15-16,20-22,30H,8-9,14,17-19H2,(H,32,35)(H,33,34).
What are the key properties of 4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid?
4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid has a molecular weight of 513.66 g/mol, XLogP of 6.52, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(5-benzhydryl-2-oxo-1H-pyridin-3-yl)propylsulfanyl]phenoxy]butanoic acid is sourced from PubChem (CID 68981097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).