4-(4-hexoxyphenyl)benzoic acid

C19H22O3 — CID 3563820

IUPAC4-(4-hexoxyphenyl)benzoic acid
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H22O3/c1-2-3-4-5-14-22-18-12-10-16(11-13-18)15-6-8-17(9-7-15)19(20)21/h6-13H,2-5,14H2,1H3,(H,20,21)
InChIKeyIWWNTISKHOYKAN-UHFFFAOYSA-N
MW298.38 g/mol
LogP5.01
Rot. Bonds8

About 4-(4-hexoxyphenyl)benzoic acid

4-(4-hexoxyphenyl)benzoic acid (PubChem CID 3563820) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-(4-hexoxyphenyl)benzoic acid.

Molecular Properties

Compound Name4-(4-hexoxyphenyl)benzoic acid
PubChem CID3563820
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name4-(4-hexoxyphenyl)benzoic acid
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H22O3/c1-2-3-4-5-14-22-18-12-10-16(11-13-18)15-6-8-17(9-7-15)19(20)21/h6-13H,2-5,14H2,1H3,(H,20,21)
InChIKeyIWWNTISKHOYKAN-UHFFFAOYSA-N
XLogP5.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.38
LogP ≤ 55.01
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-hexoxyphenyl)benzoic acid?
The IUPAC name of 4-(4-hexoxyphenyl)benzoic acid (CID 3563820) is 4-(4-hexoxyphenyl)benzoic acid.
What is the SMILES notation for 4-(4-hexoxyphenyl)benzoic acid?
The canonical SMILES for 4-(4-hexoxyphenyl)benzoic acid is CCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-hexoxyphenyl)benzoic acid?
The InChIKey is IWWNTISKHOYKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-2-3-4-5-14-22-18-12-10-16(11-13-18)15-6-8-17(9-7-15)19(20)21/h6-13H,2-5,14H2,1H3,(H,20,21).
What are the key properties of 4-(4-hexoxyphenyl)benzoic acid?
4-(4-hexoxyphenyl)benzoic acid has a molecular weight of 298.38 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexoxyphenyl)benzoic acid is sourced from PubChem (CID 3563820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).