4-[2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid

C26H29NO5S — CID 54580794

IUPAC4-[2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(C(=O)COc2ccc(OCCCCCc3ccccc3)cc2)n1
InChIInChI=1S/C26H29NO5S/c28-24(26-27-21(19-33-26)11-7-12-25(29)30)18-32-23-15-13-22(14-16-23)31-17-6-2-5-10-20-8-3-1-4-9-20/h1,3-4,8-9,13-16,19H,2,5-7,10-12,17-18H2,(H,29,30)
InChIKeyQAXNMYSHHDHAJQ-UHFFFAOYSA-N
MW467.59 g/mol
LogP5.60
Rot. Bonds15

About 4-[2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid

4-[2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 54580794) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-[2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid
PubChem CID54580794
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Name4-[2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(C(=O)COc2ccc(OCCCCCc3ccccc3)cc2)n1
InChIInChI=1S/C26H29NO5S/c28-24(26-27-21(19-33-26)11-7-12-25(29)30)18-32-23-15-13-22(14-16-23)31-17-6-2-5-10-20-8-3-1-4-9-20/h1,3-4,8-9,13-16,19H,2,5-7,10-12,17-18H2,(H,29,30)
InChIKeyQAXNMYSHHDHAJQ-UHFFFAOYSA-N
XLogP5.60
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid (CID 54580794) is 4-[2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid is O=C(O)CCCc1csc(C(=O)COc2ccc(OCCCCCc3ccccc3)cc2)n1.
What is the InChIKey of 4-[2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is QAXNMYSHHDHAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S/c28-24(26-27-21(19-33-26)11-7-12-25(29)30)18-32-23-15-13-22(14-16-23)31-17-6-2-5-10-20-8-3-1-4-9-20/h1,3-4,8-9,13-16,19H,2,5-7,10-12,17-18H2,(H,29,30).
What are the key properties of 4-[2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid?
4-[2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 467.59 g/mol, XLogP of 5.60, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-(5-phenylpentoxy)phenoxy]acetyl]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 54580794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).