4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid

C25H25FO3 — CID 143190659

IUPAC4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid
SMILESCCCCc1ccc(-c2ccc(C(=O)O)c(Oc3ccc(F)cc3)c2)cc1CC
InChIInChI=1S/C25H25FO3/c1-3-5-6-18-7-8-19(15-17(18)4-2)20-9-14-23(25(27)28)24(16-20)29-22-12-10-21(26)11-13-22/h7-16H,3-6H2,1-2H3,(H,27,28)
InChIKeyPTPISJORCZTVHP-UHFFFAOYSA-N
MW392.47 g/mol
LogP6.89
Rot. Bonds8

About 4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid

4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid (PubChem CID 143190659) has the molecular formula C25H25FO3 and a molecular weight of 392.47 g/mol. Its IUPAC name is 4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid.

Molecular Properties

Compound Name4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid
PubChem CID143190659
Molecular FormulaC25H25FO3
Molecular Weight392.47 g/mol
Exact Mass392.18
IUPAC Name4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid
SMILESCCCCc1ccc(-c2ccc(C(=O)O)c(Oc3ccc(F)cc3)c2)cc1CC
InChIInChI=1S/C25H25FO3/c1-3-5-6-18-7-8-19(15-17(18)4-2)20-9-14-23(25(27)28)24(16-20)29-22-12-10-21(26)11-13-22/h7-16H,3-6H2,1-2H3,(H,27,28)
InChIKeyPTPISJORCZTVHP-UHFFFAOYSA-N
XLogP6.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid?
The IUPAC name of 4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid (CID 143190659) is 4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid.
What is the SMILES notation for 4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid?
The canonical SMILES for 4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid is CCCCc1ccc(-c2ccc(C(=O)O)c(Oc3ccc(F)cc3)c2)cc1CC.
What is the InChIKey of 4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid?
The InChIKey is PTPISJORCZTVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO3/c1-3-5-6-18-7-8-19(15-17(18)4-2)20-9-14-23(25(27)28)24(16-20)29-22-12-10-21(26)11-13-22/h7-16H,3-6H2,1-2H3,(H,27,28).
What are the key properties of 4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid?
4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid has a molecular weight of 392.47 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butyl-3-ethylphenyl)-2-(4-fluorophenoxy)benzoic acid is sourced from PubChem (CID 143190659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).