4-(4-phenylbutoxy)benzoic acid

C17H18O3 — CID 11043825

IUPAC4-(4-phenylbutoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C17H18O3/c18-17(19)15-9-11-16(12-10-15)20-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H,18,19)
InChIKeyXWCWFMQMZZPALR-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.79
Rot. Bonds7

About 4-(4-phenylbutoxy)benzoic acid

4-(4-phenylbutoxy)benzoic acid (PubChem CID 11043825) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-(4-phenylbutoxy)benzoic acid.

Molecular Properties

Compound Name4-(4-phenylbutoxy)benzoic acid
PubChem CID11043825
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name4-(4-phenylbutoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C17H18O3/c18-17(19)15-9-11-16(12-10-15)20-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H,18,19)
InChIKeyXWCWFMQMZZPALR-UHFFFAOYSA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-phenylbutoxy)benzoic acid?
The IUPAC name of 4-(4-phenylbutoxy)benzoic acid (CID 11043825) is 4-(4-phenylbutoxy)benzoic acid.
What is the SMILES notation for 4-(4-phenylbutoxy)benzoic acid?
The canonical SMILES for 4-(4-phenylbutoxy)benzoic acid is O=C(O)c1ccc(OCCCCc2ccccc2)cc1.
What is the InChIKey of 4-(4-phenylbutoxy)benzoic acid?
The InChIKey is XWCWFMQMZZPALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c18-17(19)15-9-11-16(12-10-15)20-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H,18,19).
What are the key properties of 4-(4-phenylbutoxy)benzoic acid?
4-(4-phenylbutoxy)benzoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylbutoxy)benzoic acid is sourced from PubChem (CID 11043825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).