4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid

C23H28O6 — CID 57013169

IUPAC4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid
SMILESO=C(O)CCC(=O)OCCCc1cccc(OCCCCOc2ccccc2)c1
InChIInChI=1S/C23H28O6/c24-22(25)13-14-23(26)29-17-7-9-19-8-6-12-21(18-19)28-16-5-4-15-27-20-10-2-1-3-11-20/h1-3,6,8,10-12,18H,4-5,7,9,13-17H2,(H,24,25)
InChIKeySXKAMLDUTQEPQO-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.27
Rot. Bonds14

About 4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid

4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid (PubChem CID 57013169) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid
PubChem CID57013169
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid
SMILESO=C(O)CCC(=O)OCCCc1cccc(OCCCCOc2ccccc2)c1
InChIInChI=1S/C23H28O6/c24-22(25)13-14-23(26)29-17-7-9-19-8-6-12-21(18-19)28-16-5-4-15-27-20-10-2-1-3-11-20/h1-3,6,8,10-12,18H,4-5,7,9,13-17H2,(H,24,25)
InChIKeySXKAMLDUTQEPQO-UHFFFAOYSA-N
XLogP4.27
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
2-(2-phenoxyethoxy)ethyl 3-[3-[3-oxo-3-[2-(2-phenoxyethoxy)ethoxy]propyl]phenyl]propanoate
CID 158754091
3-[3-[3-(4-phenoxybutoxy)phenyl]propoxycarbamoyl]benzoic acid
CID 57247478
bis(3-phenylpropyl) hexanedioate
CID 59854363
2-phenylethyl 4-oxo-4-[3-(3-phenylpropoxy)anilino]butanoate
CID 17133245
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
CID 17133251
3-phenylpropyl 2-(3-aminophenoxy)acetate
CID 61321902
bis(3-phenylpropyl) decanedioate
CID 91710064
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate
CID 91710180
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987714

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid?
The IUPAC name of 4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid (CID 57013169) is 4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid.
What is the SMILES notation for 4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid?
The canonical SMILES for 4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid is O=C(O)CCC(=O)OCCCc1cccc(OCCCCOc2ccccc2)c1.
What is the InChIKey of 4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid?
The InChIKey is SXKAMLDUTQEPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c24-22(25)13-14-23(26)29-17-7-9-19-8-6-12-21(18-19)28-16-5-4-15-27-20-10-2-1-3-11-20/h1-3,6,8,10-12,18H,4-5,7,9,13-17H2,(H,24,25).
What are the key properties of 4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid?
4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid has a molecular weight of 400.47 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid is sourced from PubChem (CID 57013169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).