4-[4-(6-cyclobutyloxy-5-methoxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid

C20H21F2NO5 — CID 121447223

IUPAC4-[4-(6-cyclobutyloxy-5-methoxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid
SMILESCOc1ccc(-c2cc(F)c(OCCCC(=O)O)c(F)c2)nc1OC1CCC1
InChIInChI=1S/C20H21F2NO5/c1-26-17-8-7-16(23-20(17)28-13-4-2-5-13)12-10-14(21)19(15(22)11-12)27-9-3-6-18(24)25/h7-8,10-11,13H,2-6,9H2,1H3,(H,24,25)
InChIKeyZEPBUVAKUCORJC-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.21
Rot. Bonds9

About 4-[4-(6-cyclobutyloxy-5-methoxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid

4-[4-(6-cyclobutyloxy-5-methoxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid (PubChem CID 121447223) has the molecular formula C20H21F2NO5 and a molecular weight of 393.39 g/mol. Its IUPAC name is 4-[4-(6-cyclobutyloxy-5-methoxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(6-cyclobutyloxy-5-methoxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid
PubChem CID121447223
Molecular FormulaC20H21F2NO5
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC Name4-[4-(6-cyclobutyloxy-5-methoxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid
SMILESCOc1ccc(-c2cc(F)c(OCCCC(=O)O)c(F)c2)nc1OC1CCC1
InChIInChI=1S/C20H21F2NO5/c1-26-17-8-7-16(23-20(17)28-13-4-2-5-13)12-10-14(21)19(15(22)11-12)27-9-3-6-18(24)25/h7-8,10-11,13H,2-6,9H2,1H3,(H,24,25)
InChIKeyZEPBUVAKUCORJC-UHFFFAOYSA-N
XLogP4.21
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-5-methoxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-(6-cyclobutyloxy-5-methoxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid (CID 121447223) is 4-[4-(6-cyclobutyloxy-5-methoxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(6-cyclobutyloxy-5-methoxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-(6-cyclobutyloxy-5-methoxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid is COc1ccc(-c2cc(F)c(OCCCC(=O)O)c(F)c2)nc1OC1CCC1.
What is the InChIKey of 4-[4-(6-cyclobutyloxy-5-methoxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid?
The InChIKey is ZEPBUVAKUCORJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO5/c1-26-17-8-7-16(23-20(17)28-13-4-2-5-13)12-10-14(21)19(15(22)11-12)27-9-3-6-18(24)25/h7-8,10-11,13H,2-6,9H2,1H3,(H,24,25).
What are the key properties of 4-[4-(6-cyclobutyloxy-5-methoxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid?
4-[4-(6-cyclobutyloxy-5-methoxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid has a molecular weight of 393.39 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-cyclobutyloxy-5-methoxy-2-pyridinyl)-2,6-difluorophenoxy]butanoic acid is sourced from PubChem (CID 121447223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).