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

C23H22FNO4 — CID 138532317

IUPAC4-[2-(3-fluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid
SMILESCOCCCc1cnc(-c2ccc(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H22FNO4/c1-28-11-3-4-15-12-19(16-5-7-17(8-6-16)23(26)27)22(25-14-15)18-9-10-21(29-2)20(24)13-18/h5-10,12-14H,3-4,11H2,1-2H3,(H,26,27)
InChIKeyWWOCNOIQXMZNSG-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.84
Rot. Bonds8

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

4-[2-(3-fluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid (PubChem CID 138532317) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is 4-[2-(3-fluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-fluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid
PubChem CID138532317
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name4-[2-(3-fluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid
SMILESCOCCCc1cnc(-c2ccc(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H22FNO4/c1-28-11-3-4-15-12-19(16-5-7-17(8-6-16)23(26)27)22(25-14-15)18-9-10-21(29-2)20(24)13-18/h5-10,12-14H,3-4,11H2,1-2H3,(H,26,27)
InChIKeyWWOCNOIQXMZNSG-UHFFFAOYSA-N
XLogP4.84
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(3-fluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[2-(3-fluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid (CID 138532317) is 4-[2-(3-fluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[2-(3-fluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[2-(3-fluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid is COCCCc1cnc(-c2ccc(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-(3-fluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid?
The InChIKey is WWOCNOIQXMZNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4/c1-28-11-3-4-15-12-19(16-5-7-17(8-6-16)23(26)27)22(25-14-15)18-9-10-21(29-2)20(24)13-18/h5-10,12-14H,3-4,11H2,1-2H3,(H,26,27).
What are the key properties of 4-[2-(3-fluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid?
4-[2-(3-fluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid has a molecular weight of 395.43 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138532317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).