4-[5-butyl-2-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid

C23H22FNO3 — CID 138532475

IUPAC4-[5-butyl-2-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H22FNO3/c1-3-4-5-15-12-19(16-6-8-17(9-7-16)23(26)27)22(25-14-15)18-10-11-21(28-2)20(24)13-18/h6-14H,3-5H2,1-2H3,(H,26,27)
InChIKeyVYSYJVYSWRXMJS-UHFFFAOYSA-N
MW379.43 g/mol
LogP5.60
Rot. Bonds7

About 4-[5-butyl-2-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid

4-[5-butyl-2-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid (PubChem CID 138532475) has the molecular formula C23H22FNO3 and a molecular weight of 379.43 g/mol. Its IUPAC name is 4-[5-butyl-2-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[5-butyl-2-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid
PubChem CID138532475
Molecular FormulaC23H22FNO3
Molecular Weight379.43 g/mol
Exact Mass379.16
IUPAC Name4-[5-butyl-2-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H22FNO3/c1-3-4-5-15-12-19(16-6-8-17(9-7-16)23(26)27)22(25-14-15)18-10-11-21(28-2)20(24)13-18/h6-14H,3-5H2,1-2H3,(H,26,27)
InChIKeyVYSYJVYSWRXMJS-UHFFFAOYSA-N
XLogP5.60
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.43
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-butyl-2-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[5-butyl-2-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid (CID 138532475) is 4-[5-butyl-2-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[5-butyl-2-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[5-butyl-2-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid is CCCCc1cnc(-c2ccc(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[5-butyl-2-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid?
The InChIKey is VYSYJVYSWRXMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO3/c1-3-4-5-15-12-19(16-6-8-17(9-7-16)23(26)27)22(25-14-15)18-10-11-21(28-2)20(24)13-18/h6-14H,3-5H2,1-2H3,(H,26,27).
What are the key properties of 4-[5-butyl-2-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid?
4-[5-butyl-2-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid has a molecular weight of 379.43 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-butyl-2-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138532475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).