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

C24H23F2NO4 — CID 138532327

IUPAC4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid
SMILESCOCCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H23F2NO4/c1-30-10-4-3-5-15-11-19(16-6-8-17(9-7-16)24(28)29)22(27-14-15)18-12-20(25)23(31-2)21(26)13-18/h6-9,11-14H,3-5,10H2,1-2H3,(H,28,29)
InChIKeyXMFMVSAOLPXURH-UHFFFAOYSA-N
MW427.45 g/mol
LogP5.37
Rot. Bonds9

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

4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid (PubChem CID 138532327) has the molecular formula C24H23F2NO4 and a molecular weight of 427.45 g/mol. Its IUPAC name is 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid
PubChem CID138532327
Molecular FormulaC24H23F2NO4
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid
SMILESCOCCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C24H23F2NO4/c1-30-10-4-3-5-15-11-19(16-6-8-17(9-7-16)24(28)29)22(27-14-15)18-12-20(25)23(31-2)21(26)13-18/h6-9,11-14H,3-5,10H2,1-2H3,(H,28,29)
InChIKeyXMFMVSAOLPXURH-UHFFFAOYSA-N
XLogP5.37
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.37
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-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid (CID 138532327) is 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid is COCCCCc1cnc(-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-(4-methoxybutyl)-3-pyridinyl]benzoic acid?
The InChIKey is XMFMVSAOLPXURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO4/c1-30-10-4-3-5-15-11-19(16-6-8-17(9-7-16)24(28)29)22(27-14-15)18-12-20(25)23(31-2)21(26)13-18/h6-9,11-14H,3-5,10H2,1-2H3,(H,28,29).
What are the key properties of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid?
4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid has a molecular weight of 427.45 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(4-methoxybutyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138532327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).