4-[2,6-difluoro-4-(3-pyrrolidin-1-ylphenyl)phenoxy]butanoic acid

C20H21F2NO3 — CID 87055317

IUPAC4-[2,6-difluoro-4-(3-pyrrolidin-1-ylphenyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cccc(N3CCCC3)c2)cc1F
InChIInChI=1S/C20H21F2NO3/c21-17-12-15(13-18(22)20(17)26-10-4-7-19(24)25)14-5-3-6-16(11-14)23-8-1-2-9-23/h3,5-6,11-13H,1-2,4,7-10H2,(H,24,25)
InChIKeyOHWQPOTYNFYYRK-UHFFFAOYSA-N
MW361.39 g/mol
LogP4.48
Rot. Bonds7

About 4-[2,6-difluoro-4-(3-pyrrolidin-1-ylphenyl)phenoxy]butanoic acid

4-[2,6-difluoro-4-(3-pyrrolidin-1-ylphenyl)phenoxy]butanoic acid (PubChem CID 87055317) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-(3-pyrrolidin-1-ylphenyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2,6-difluoro-4-(3-pyrrolidin-1-ylphenyl)phenoxy]butanoic acid
PubChem CID87055317
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name4-[2,6-difluoro-4-(3-pyrrolidin-1-ylphenyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cccc(N3CCCC3)c2)cc1F
InChIInChI=1S/C20H21F2NO3/c21-17-12-15(13-18(22)20(17)26-10-4-7-19(24)25)14-5-3-6-16(11-14)23-8-1-2-9-23/h3,5-6,11-13H,1-2,4,7-10H2,(H,24,25)
InChIKeyOHWQPOTYNFYYRK-UHFFFAOYSA-N
XLogP4.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2,6-difluoro-4-(3-pyrrolidin-1-ylphenyl)phenoxy]butanoic acid?
The IUPAC name of 4-[2,6-difluoro-4-(3-pyrrolidin-1-ylphenyl)phenoxy]butanoic acid (CID 87055317) is 4-[2,6-difluoro-4-(3-pyrrolidin-1-ylphenyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2,6-difluoro-4-(3-pyrrolidin-1-ylphenyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2,6-difluoro-4-(3-pyrrolidin-1-ylphenyl)phenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2cccc(N3CCCC3)c2)cc1F.
What is the InChIKey of 4-[2,6-difluoro-4-(3-pyrrolidin-1-ylphenyl)phenoxy]butanoic acid?
The InChIKey is OHWQPOTYNFYYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3/c21-17-12-15(13-18(22)20(17)26-10-4-7-19(24)25)14-5-3-6-16(11-14)23-8-1-2-9-23/h3,5-6,11-13H,1-2,4,7-10H2,(H,24,25).
What are the key properties of 4-[2,6-difluoro-4-(3-pyrrolidin-1-ylphenyl)phenoxy]butanoic acid?
4-[2,6-difluoro-4-(3-pyrrolidin-1-ylphenyl)phenoxy]butanoic acid has a molecular weight of 361.39 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-(3-pyrrolidin-1-ylphenyl)phenoxy]butanoic acid is sourced from PubChem (CID 87055317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).