4-[4-(6-chloro-4-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid

C19H18ClF2NO4 — CID 121447182

IUPAC4-[4-(6-chloro-4-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cc(OC3CCC3)cc(Cl)n2)cc1F
InChIInChI=1S/C19H18ClF2NO4/c20-17-10-13(27-12-3-1-4-12)9-16(23-17)11-7-14(21)19(15(22)8-11)26-6-2-5-18(24)25/h7-10,12H,1-6H2,(H,24,25)
InChIKeyXHBWLBUVRCFWFR-UHFFFAOYSA-N
MW397.81 g/mol
LogP4.86
Rot. Bonds8

About 4-[4-(6-chloro-4-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid

4-[4-(6-chloro-4-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid (PubChem CID 121447182) has the molecular formula C19H18ClF2NO4 and a molecular weight of 397.81 g/mol. Its IUPAC name is 4-[4-(6-chloro-4-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(6-chloro-4-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid
PubChem CID121447182
Molecular FormulaC19H18ClF2NO4
Molecular Weight397.81 g/mol
Exact Mass397.09
IUPAC Name4-[4-(6-chloro-4-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cc(OC3CCC3)cc(Cl)n2)cc1F
InChIInChI=1S/C19H18ClF2NO4/c20-17-10-13(27-12-3-1-4-12)9-16(23-17)11-7-14(21)19(15(22)8-11)26-6-2-5-18(24)25/h7-10,12H,1-6H2,(H,24,25)
InChIKeyXHBWLBUVRCFWFR-UHFFFAOYSA-N
XLogP4.86
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[4-(2-Chloro-phenyl)-6-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 10386030
3-[(2R)-6-[3-fluoro-4-methoxy-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 134144000
3-[(2R)-6-(6-cyclobutyloxy-3-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 134148110
3-[(2R)-6-(6-cyclobutyloxy-3-fluoro-4-methoxy-2-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 134155067
3-[(2R)-6-[3,4-difluoro-6-(3-methoxycyclobutyl)oxy-2-pyridinyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 134156727
5-[4-(6-Cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]pentanoic acid
CID 121446989
4-[4-[6-(Cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenoxy]butanoic acid
CID 121447074
4-[2-Chloro-4-[6-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenoxy]butanoic acid
CID 121447187
4-[2-Chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid
CID 121447192
5-[4-(5-Chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid
CID 121447195
4-[4-(6-Cyclobutyloxy-5-methoxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid
CID 121447223
5-[4-(6-Cyclobutyloxypyridin-2-yl)phenyl]-5,5-difluoropentanoic acid
CID 121447254

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-chloro-4-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-(6-chloro-4-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid (CID 121447182) is 4-[4-(6-chloro-4-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(6-chloro-4-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-(6-chloro-4-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2cc(OC3CCC3)cc(Cl)n2)cc1F.
What is the InChIKey of 4-[4-(6-chloro-4-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid?
The InChIKey is XHBWLBUVRCFWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2NO4/c20-17-10-13(27-12-3-1-4-12)9-16(23-17)11-7-14(21)19(15(22)8-11)26-6-2-5-18(24)25/h7-10,12H,1-6H2,(H,24,25).
What are the key properties of 4-[4-(6-chloro-4-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid?
4-[4-(6-chloro-4-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid has a molecular weight of 397.81 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-chloro-4-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid is sourced from PubChem (CID 121447182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).