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

C23H21F2NO3 — CID 138532306

IUPAC4-[5-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid
SMILESCCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H21F2NO3/c1-3-4-5-14-10-18(15-6-8-16(9-7-15)23(27)28)21(26-13-14)17-11-19(24)22(29-2)20(25)12-17/h6-13H,3-5H2,1-2H3,(H,27,28)
InChIKeyOLVMNOUGPHVHSP-UHFFFAOYSA-N
MW397.42 g/mol
LogP5.74
Rot. Bonds7

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

4-[5-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid (PubChem CID 138532306) has the molecular formula C23H21F2NO3 and a molecular weight of 397.42 g/mol. Its IUPAC name is 4-[5-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[5-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid
PubChem CID138532306
Molecular FormulaC23H21F2NO3
Molecular Weight397.42 g/mol
Exact Mass397.15
IUPAC Name4-[5-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid
SMILESCCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H21F2NO3/c1-3-4-5-14-10-18(15-6-8-16(9-7-15)23(27)28)21(26-13-14)17-11-19(24)22(29-2)20(25)12-17/h6-13H,3-5H2,1-2H3,(H,27,28)
InChIKeyOLVMNOUGPHVHSP-UHFFFAOYSA-N
XLogP5.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.42
LogP ≤ 55.74
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-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[5-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid (CID 138532306) is 4-[5-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[5-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[5-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid is CCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[5-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid?
The InChIKey is OLVMNOUGPHVHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO3/c1-3-4-5-14-10-18(15-6-8-16(9-7-15)23(27)28)21(26-13-14)17-11-19(24)22(29-2)20(25)12-17/h6-13H,3-5H2,1-2H3,(H,27,28).
What are the key properties of 4-[5-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid?
4-[5-butyl-2-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid has a molecular weight of 397.42 g/mol, XLogP of 5.74, 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-(3,5-difluoro-4-methoxyphenyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138532306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).