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

C20H21F2NO4 — CID 121447287

IUPAC4-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid
SMILESCc1cc(OC2CCC2)nc(-c2cc(F)c(OCCCC(=O)O)c(F)c2)c1
InChIInChI=1S/C20H21F2NO4/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)
InChIKeyBTJDUHKSAHRXIC-UHFFFAOYSA-N
MW377.39 g/mol
LogP4.51
Rot. Bonds8

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

4-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid (PubChem CID 121447287) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is 4-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid
PubChem CID121447287
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name4-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid
SMILESCc1cc(OC2CCC2)nc(-c2cc(F)c(OCCCC(=O)O)c(F)c2)c1
InChIInChI=1S/C20H21F2NO4/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)
InChIKeyBTJDUHKSAHRXIC-UHFFFAOYSA-N
XLogP4.51
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.51
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-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid (CID 121447287) is 4-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid is Cc1cc(OC2CCC2)nc(-c2cc(F)c(OCCCC(=O)O)c(F)c2)c1.
What is the InChIKey of 4-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid?
The InChIKey is BTJDUHKSAHRXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO4/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-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid?
4-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid has a molecular weight of 377.39 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid is sourced from PubChem (CID 121447287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).