4-[2-chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid

C20H21ClFNO4 — CID 121447192

IUPAC4-[2-chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cccc(OC3CCCC3)n2)cc1Cl
InChIInChI=1S/C20H21ClFNO4/c21-15-11-13(12-16(22)20(15)26-10-4-9-19(24)25)17-7-3-8-18(23-17)27-14-5-1-2-6-14/h3,7-8,11-12,14H,1-2,4-6,9-10H2,(H,24,25)
InChIKeyKLWKMEWINHZYJA-UHFFFAOYSA-N
MW393.84 g/mol
LogP5.11
Rot. Bonds8

About 4-[2-chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid

4-[2-chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid (PubChem CID 121447192) has the molecular formula C20H21ClFNO4 and a molecular weight of 393.84 g/mol. Its IUPAC name is 4-[2-chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid
PubChem CID121447192
Molecular FormulaC20H21ClFNO4
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name4-[2-chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cccc(OC3CCCC3)n2)cc1Cl
InChIInChI=1S/C20H21ClFNO4/c21-15-11-13(12-16(22)20(15)26-10-4-9-19(24)25)17-7-3-8-18(23-17)27-14-5-1-2-6-14/h3,7-8,11-12,14H,1-2,4-6,9-10H2,(H,24,25)
InChIKeyKLWKMEWINHZYJA-UHFFFAOYSA-N
XLogP5.11
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.84
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid with MolForge

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Related Compounds

6-[4-(3-Chloro-phenyl)-6-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10047140
4-[4-[6-(Cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenoxy]butanoic acid
CID 121447074
4-[4-(6-Chloro-4-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid
CID 121447182
4-[2-Chloro-4-[6-(cyclopropylmethoxy)-2-pyridinyl]-6-fluorophenoxy]butanoic acid
CID 121447187
5-[4-(5-Chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]hexanoic acid
CID 121447195
4-[4-(6-Cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid
CID 121447287
4-[2-Chloro-6-fluoro-4-(6-propan-2-yloxy-2-pyridinyl)phenoxy]butanoic acid
CID 121447327
4-[2-Chloro-4-(6-cyclobutyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid
CID 121447330
4-[2-Chloro-4-[6-(cyclopropylmethoxy)-4-methyl-2-pyridinyl]-6-fluorophenoxy]butanoic acid
CID 121447348
4-[2-Chloro-4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid
CID 121447350
4-[2-Chloro-4-(6-cyclobutyloxypyrazin-2-yl)-6-fluorophenoxy]butanoic acid
CID 121447356
4-[2-Chloro-6-fluoro-4-(6-propan-2-yloxypyrazin-2-yl)phenoxy]butanoic acid
CID 121447359

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[2-chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid (CID 121447192) is 4-[2-chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[2-chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[2-chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2cccc(OC3CCCC3)n2)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid?
The InChIKey is KLWKMEWINHZYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO4/c21-15-11-13(12-16(22)20(15)26-10-4-9-19(24)25)17-7-3-8-18(23-17)27-14-5-1-2-6-14/h3,7-8,11-12,14H,1-2,4-6,9-10H2,(H,24,25).
What are the key properties of 4-[2-chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid?
4-[2-chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid has a molecular weight of 393.84 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(6-cyclopentyloxy-2-pyridinyl)-6-fluorophenoxy]butanoic acid is sourced from PubChem (CID 121447192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).