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

C20H21ClFNO4 — CID 121447350

IUPAC4-[2-chloro-4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid
SMILESCc1cc(OC2CCC2)nc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)c1
InChIInChI=1S/C20H21ClFNO4/c1-12-8-17(23-18(9-12)27-14-4-2-5-14)13-10-15(21)20(16(22)11-13)26-7-3-6-19(24)25/h8-11,14H,2-7H2,1H3,(H,24,25)
InChIKeyJCPRFNTYQMSRPU-UHFFFAOYSA-N
MW393.84 g/mol
LogP5.02
Rot. Bonds8

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

4-[2-chloro-4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid (PubChem CID 121447350) has the molecular formula C20H21ClFNO4 and a molecular weight of 393.84 g/mol. Its IUPAC name is 4-[2-chloro-4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid
PubChem CID121447350
Molecular FormulaC20H21ClFNO4
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name4-[2-chloro-4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid
SMILESCc1cc(OC2CCC2)nc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)c1
InChIInChI=1S/C20H21ClFNO4/c1-12-8-17(23-18(9-12)27-14-4-2-5-14)13-10-15(21)20(16(22)11-13)26-7-3-6-19(24)25/h8-11,14H,2-7H2,1H3,(H,24,25)
InChIKeyJCPRFNTYQMSRPU-UHFFFAOYSA-N
XLogP5.02
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 ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[2-chloro-4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid (CID 121447350) is 4-[2-chloro-4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[2-chloro-4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[2-chloro-4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid is Cc1cc(OC2CCC2)nc(-c2cc(F)c(OCCCC(=O)O)c(Cl)c2)c1.
What is the InChIKey of 4-[2-chloro-4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid?
The InChIKey is JCPRFNTYQMSRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO4/c1-12-8-17(23-18(9-12)27-14-4-2-5-14)13-10-15(21)20(16(22)11-13)26-7-3-6-19(24)25/h8-11,14H,2-7H2,1H3,(H,24,25).
What are the key properties of 4-[2-chloro-4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid?
4-[2-chloro-4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid has a molecular weight of 393.84 g/mol, XLogP of 5.02, 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-cyclobutyloxy-4-methyl-2-pyridinyl)-6-fluorophenoxy]butanoic acid is sourced from PubChem (CID 121447350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).