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

C22H19F2NO3 — CID 138532487

IUPAC4-[2-(3,5-difluoro-4-methoxyphenyl)-5-propyl-3-pyridinyl]benzoic acid
SMILESCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H19F2NO3/c1-3-4-13-9-17(14-5-7-15(8-6-14)22(26)27)20(25-12-13)16-10-18(23)21(28-2)19(24)11-16/h5-12H,3-4H2,1-2H3,(H,26,27)
InChIKeyNYJUGTVLTBXDKB-UHFFFAOYSA-N
MW383.39 g/mol
LogP5.35
Rot. Bonds6

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

4-[2-(3,5-difluoro-4-methoxyphenyl)-5-propyl-3-pyridinyl]benzoic acid (PubChem CID 138532487) has the molecular formula C22H19F2NO3 and a molecular weight of 383.39 g/mol. Its IUPAC name is 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-propyl-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-propyl-3-pyridinyl]benzoic acid
PubChem CID138532487
Molecular FormulaC22H19F2NO3
Molecular Weight383.39 g/mol
Exact Mass383.13
IUPAC Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-propyl-3-pyridinyl]benzoic acid
SMILESCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H19F2NO3/c1-3-4-13-9-17(14-5-7-15(8-6-14)22(26)27)20(25-12-13)16-10-18(23)21(28-2)19(24)11-16/h5-12H,3-4H2,1-2H3,(H,26,27)
InChIKeyNYJUGTVLTBXDKB-UHFFFAOYSA-N
XLogP5.35
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.39
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-propyl-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-propyl-3-pyridinyl]benzoic acid (CID 138532487) is 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-propyl-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-propyl-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-propyl-3-pyridinyl]benzoic acid is CCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-propyl-3-pyridinyl]benzoic acid?
The InChIKey is NYJUGTVLTBXDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO3/c1-3-4-13-9-17(14-5-7-15(8-6-14)22(26)27)20(25-12-13)16-10-18(23)21(28-2)19(24)11-16/h5-12H,3-4H2,1-2H3,(H,26,27).
What are the key properties of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-propyl-3-pyridinyl]benzoic acid?
4-[2-(3,5-difluoro-4-methoxyphenyl)-5-propyl-3-pyridinyl]benzoic acid has a molecular weight of 383.39 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-propyl-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138532487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).