2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid

C23H19ClFNO4 — CID 130365630

IUPAC2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid
SMILESO=C(O)COC1CC(c2ccc(-c3cc(Oc4cccc(F)c4)cnc3Cl)cc2)C1
InChIInChI=1S/C23H19ClFNO4/c24-23-21(11-20(12-26-23)30-18-3-1-2-17(25)10-18)15-6-4-14(5-7-15)16-8-19(9-16)29-13-22(27)28/h1-7,10-12,16,19H,8-9,13H2,(H,27,28)
InChIKeyDBXZWWPONFLMDK-UHFFFAOYSA-N
MW427.86 g/mol
LogP5.68
Rot. Bonds7

About 2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid

2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid (PubChem CID 130365630) has the molecular formula C23H19ClFNO4 and a molecular weight of 427.86 g/mol. Its IUPAC name is 2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid
PubChem CID130365630
Molecular FormulaC23H19ClFNO4
Molecular Weight427.86 g/mol
Exact Mass427.10
IUPAC Name2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid
SMILESO=C(O)COC1CC(c2ccc(-c3cc(Oc4cccc(F)c4)cnc3Cl)cc2)C1
InChIInChI=1S/C23H19ClFNO4/c24-23-21(11-20(12-26-23)30-18-3-1-2-17(25)10-18)15-6-4-14(5-7-15)16-8-19(9-16)29-13-22(27)28/h1-7,10-12,16,19H,8-9,13H2,(H,27,28)
InChIKeyDBXZWWPONFLMDK-UHFFFAOYSA-N
XLogP5.68
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.86
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid with MolForge

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Related Compounds

CID 163989736
CID 163989736
2-[[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 130386989
2-[[5-(3-fluorophenoxy)-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 134472428
6-chloro-5-(4-fluorophenyl)pyridine-3-carboxylic acid
CID 46313827
5-chloro-2-(3-fluorophenoxy)pyridine-3-carboxamide
CID 141112034
2-[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]oxyacetic acid
CID 121258785
5-[4-(3-fluorophenoxy)phenyl]pyrimidin-4-amine
CID 175815452
[3-(3-fluorophenoxy)phenyl]methanol
CID 13255235
2-chloro-3-(6-fluoro-3-pyridinyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 11197577
2,3,5-trichloro-6-(3-fluorophenoxy)pyridine
CID 102749547
2-fluoro-5-(3-fluorophenoxy)benzoic acid
CID 170721916
2-[4-(2,5-difluorophenyl)phenoxy]acetic acid
CID 82039119

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid?
The IUPAC name of 2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid (CID 130365630) is 2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid.
What is the SMILES notation for 2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid?
The canonical SMILES for 2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid is O=C(O)COC1CC(c2ccc(-c3cc(Oc4cccc(F)c4)cnc3Cl)cc2)C1.
What is the InChIKey of 2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid?
The InChIKey is DBXZWWPONFLMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO4/c24-23-21(11-20(12-26-23)30-18-3-1-2-17(25)10-18)15-6-4-14(5-7-15)16-8-19(9-16)29-13-22(27)28/h1-7,10-12,16,19H,8-9,13H2,(H,27,28).
What are the key properties of 2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid?
2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid has a molecular weight of 427.86 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-chloro-5-(3-fluorophenoxy)-3-pyridinyl]phenyl]cyclobutyl]oxyacetic acid is sourced from PubChem (CID 130365630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).