4-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenoxy]butanoic acid

C20H21F2NO4 — CID 86346184

IUPAC4-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cccnc2OCC2CCC2)cc1F
InChIInChI=1S/C20H21F2NO4/c21-16-10-14(11-17(22)19(16)26-9-3-7-18(24)25)15-6-2-8-23-20(15)27-12-13-4-1-5-13/h2,6,8,10-11,13H,1,3-5,7,9,12H2,(H,24,25)
InChIKeyBLHOEVHJURBCBH-UHFFFAOYSA-N
MW377.39 g/mol
LogP4.45
Rot. Bonds9

About 4-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenoxy]butanoic acid

4-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenoxy]butanoic acid (PubChem CID 86346184) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is 4-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenoxy]butanoic acid
PubChem CID86346184
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name4-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cccnc2OCC2CCC2)cc1F
InChIInChI=1S/C20H21F2NO4/c21-16-10-14(11-17(22)19(16)26-9-3-7-18(24)25)15-6-2-8-23-20(15)27-12-13-4-1-5-13/h2,6,8,10-11,13H,1,3-5,7,9,12H2,(H,24,25)
InChIKeyBLHOEVHJURBCBH-UHFFFAOYSA-N
XLogP4.45
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.45
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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Related Compounds

Bisacodyl
CID 2391
2-[(1S)-5-{3-[4-(pyridin-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110439
3-{Methyl-[3-(4-pyridin-3-ylmethyl-phenoxy)-propyl]-amino}-propionic acid methyl ester
CID 11078398
(Z)-6-{2-[1-(4-tert-Butyl-phenoxy)-1-methyl-ethyl]-4-pyridin-3-yl-[1,3]dioxan-5-yl}-hex-4-enoic acid
CID 44374507
3-Pyridin-3-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 59132740
3-Pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 68676271
5-{3-[3,5-Diisopropyl-2-(2,2,2-trifluoro-ethoxy)-phenyl]-pyridin-4-yl}-3-methyl-penta-2,4-dienoic acid
CID 10906425
7-(4-Methoxy-phenyl)-7-pyridin-3-yl-hept-6-enoic acid
CID 44330932
(Z)-6-[2-(1-Methyl-1-p-tolyloxy-ethyl)-4-pyridin-3-yl-[1,3]dioxan-5-yl]-hex-4-enoic acid
CID 44374692
(Z)-6-{2-[1-(4-Fluoro-phenoxy)-1-methyl-ethyl]-4-pyridin-3-yl-[1,3]dioxan-5-yl}-hex-4-enoic acid
CID 44374697
(Z)-6-{2-[1-(2-Fluoro-phenoxy)-1-methyl-ethyl]-4-pyridin-3-yl-[1,3]dioxan-5-yl}-hex-4-enoic acid
CID 44374981
(Z)-6-{2-[1-(3-Fluoro-phenoxy)-1-methyl-ethyl]-4-pyridin-3-yl-[1,3]dioxan-5-yl}-hex-4-enoic acid
CID 44374982

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenoxy]butanoic acid (CID 86346184) is 4-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2cccnc2OCC2CCC2)cc1F.
What is the InChIKey of 4-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenoxy]butanoic acid?
The InChIKey is BLHOEVHJURBCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO4/c21-16-10-14(11-17(22)19(16)26-9-3-7-18(24)25)15-6-2-8-23-20(15)27-12-13-4-1-5-13/h2,6,8,10-11,13H,1,3-5,7,9,12H2,(H,24,25).
What are the key properties of 4-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenoxy]butanoic acid?
4-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenoxy]butanoic acid has a molecular weight of 377.39 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenoxy]butanoic acid is sourced from PubChem (CID 86346184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).