4-[2-(11-phenylundecanethioylamino)phenoxy]butanoic acid

C27H37NO3S — CID 54559310

IUPAC4-[2-(11-phenylundecanethioylamino)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1NC(=S)CCCCCCCCCCc1ccccc1
InChIInChI=1S/C27H37NO3S/c29-27(30)21-14-22-31-25-19-13-12-18-24(25)28-26(32)20-11-6-4-2-1-3-5-8-15-23-16-9-7-10-17-23/h7,9-10,12-13,16-19H,1-6,8,11,14-15,20-22H2,(H,28,32)(H,29,30)
InChIKeyZPKKLAHCWOSFTP-UHFFFAOYSA-N
MW455.66 g/mol
LogP7.42
Rot. Bonds17

About 4-[2-(11-phenylundecanethioylamino)phenoxy]butanoic acid

4-[2-(11-phenylundecanethioylamino)phenoxy]butanoic acid (PubChem CID 54559310) has the molecular formula C27H37NO3S and a molecular weight of 455.66 g/mol. Its IUPAC name is 4-[2-(11-phenylundecanethioylamino)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(11-phenylundecanethioylamino)phenoxy]butanoic acid
PubChem CID54559310
Molecular FormulaC27H37NO3S
Molecular Weight455.66 g/mol
Exact Mass455.25
IUPAC Name4-[2-(11-phenylundecanethioylamino)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1NC(=S)CCCCCCCCCCc1ccccc1
InChIInChI=1S/C27H37NO3S/c29-27(30)21-14-22-31-25-19-13-12-18-24(25)28-26(32)20-11-6-4-2-1-3-5-8-15-23-16-9-7-10-17-23/h7,9-10,12-13,16-19H,1-6,8,11,14-15,20-22H2,(H,28,32)(H,29,30)
InChIKeyZPKKLAHCWOSFTP-UHFFFAOYSA-N
XLogP7.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.66
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[2-(3-phenylpropoxy)phenyl]decanediamide
CID 17131518
10-[2-(3-carboxypropoxy)anilino]-10-oxodecanoic acid
CID 18796122
12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid
CID 18796099
15-phenylpentadecanoic acid
CID 2737151
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
6-[2-(5-carboxypentoxy)anilino]hexanoic acid
CID 69475364
4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid
CID 14476002
11-[2-(carboxymethoxy)anilino]-11-oxoundecanoic acid
CID 18795886
2-(methylamino)-N-[2-(3-phenylpropoxy)phenyl]acetamide
CID 54820711
4-[2-(tert-butylcarbamoylamino)phenoxy]butanoic acid
CID 89492843
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933

Frequently Asked Questions

What is the IUPAC name of 4-[2-(11-phenylundecanethioylamino)phenoxy]butanoic acid?
The IUPAC name of 4-[2-(11-phenylundecanethioylamino)phenoxy]butanoic acid (CID 54559310) is 4-[2-(11-phenylundecanethioylamino)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(11-phenylundecanethioylamino)phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(11-phenylundecanethioylamino)phenoxy]butanoic acid is O=C(O)CCCOc1ccccc1NC(=S)CCCCCCCCCCc1ccccc1.
What is the InChIKey of 4-[2-(11-phenylundecanethioylamino)phenoxy]butanoic acid?
The InChIKey is ZPKKLAHCWOSFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3S/c29-27(30)21-14-22-31-25-19-13-12-18-24(25)28-26(32)20-11-6-4-2-1-3-5-8-15-23-16-9-7-10-17-23/h7,9-10,12-13,16-19H,1-6,8,11,14-15,20-22H2,(H,28,32)(H,29,30).
What are the key properties of 4-[2-(11-phenylundecanethioylamino)phenoxy]butanoic acid?
4-[2-(11-phenylundecanethioylamino)phenoxy]butanoic acid has a molecular weight of 455.66 g/mol, XLogP of 7.42, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(11-phenylundecanethioylamino)phenoxy]butanoic acid is sourced from PubChem (CID 54559310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).