4-(4-fluorophenyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]benzoic acid

C26H25FO4 — CID 67336685

IUPAC4-(4-fluorophenyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1OCCCOc1cccc2c1CCCC2
InChIInChI=1S/C26H25FO4/c27-21-12-9-18(10-13-21)20-11-14-23(26(28)29)25(17-20)31-16-4-15-30-24-8-3-6-19-5-1-2-7-22(19)24/h3,6,8-14,17H,1-2,4-5,7,15-16H2,(H,28,29)
InChIKeyVTEUQGLUXBDGTH-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.92
Rot. Bonds8

About 4-(4-fluorophenyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]benzoic acid

4-(4-fluorophenyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]benzoic acid (PubChem CID 67336685) has the molecular formula C26H25FO4 and a molecular weight of 420.48 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]benzoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]benzoic acid
PubChem CID67336685
Molecular FormulaC26H25FO4
Molecular Weight420.48 g/mol
Exact Mass420.17
IUPAC Name4-(4-fluorophenyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1OCCCOc1cccc2c1CCCC2
InChIInChI=1S/C26H25FO4/c27-21-12-9-18(10-13-21)20-11-14-23(26(28)29)25(17-20)31-16-4-15-30-24-8-3-6-19-5-1-2-7-22(19)24/h3,6,8-14,17H,1-2,4-5,7,15-16H2,(H,28,29)
InChIKeyVTEUQGLUXBDGTH-UHFFFAOYSA-N
XLogP5.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluorophenyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]benzoic acid?
The IUPAC name of 4-(4-fluorophenyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]benzoic acid (CID 67336685) is 4-(4-fluorophenyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]benzoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]benzoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]benzoic acid is O=C(O)c1ccc(-c2ccc(F)cc2)cc1OCCCOc1cccc2c1CCCC2.
What is the InChIKey of 4-(4-fluorophenyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]benzoic acid?
The InChIKey is VTEUQGLUXBDGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FO4/c27-21-12-9-18(10-13-21)20-11-14-23(26(28)29)25(17-20)31-16-4-15-30-24-8-3-6-19-5-1-2-7-22(19)24/h3,6,8-14,17H,1-2,4-5,7,15-16H2,(H,28,29).
What are the key properties of 4-(4-fluorophenyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]benzoic acid?
4-(4-fluorophenyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]benzoic acid has a molecular weight of 420.48 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy]benzoic acid is sourced from PubChem (CID 67336685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).