4-[2-chloro-4-(4-cyclobutyloxypyrimidin-2-yl)-6-fluorophenoxy]butanoic acid

C18H18ClFN2O4 — CID 121447296

IUPAC4-[2-chloro-4-(4-cyclobutyloxypyrimidin-2-yl)-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2nccc(OC3CCC3)n2)cc1Cl
InChIInChI=1S/C18H18ClFN2O4/c19-13-9-11(10-14(20)17(13)25-8-2-5-16(23)24)18-21-7-6-15(22-18)26-12-3-1-4-12/h6-7,9-10,12H,1-5,8H2,(H,23,24)
InChIKeyYBAABCVPWOUKHY-UHFFFAOYSA-N
MW380.80 g/mol
LogP4.11
Rot. Bonds8

About 4-[2-chloro-4-(4-cyclobutyloxypyrimidin-2-yl)-6-fluorophenoxy]butanoic acid

4-[2-chloro-4-(4-cyclobutyloxypyrimidin-2-yl)-6-fluorophenoxy]butanoic acid (PubChem CID 121447296) has the molecular formula C18H18ClFN2O4 and a molecular weight of 380.80 g/mol. Its IUPAC name is 4-[2-chloro-4-(4-cyclobutyloxypyrimidin-2-yl)-6-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-(4-cyclobutyloxypyrimidin-2-yl)-6-fluorophenoxy]butanoic acid
PubChem CID121447296
Molecular FormulaC18H18ClFN2O4
Molecular Weight380.80 g/mol
Exact Mass380.09
IUPAC Name4-[2-chloro-4-(4-cyclobutyloxypyrimidin-2-yl)-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2nccc(OC3CCC3)n2)cc1Cl
InChIInChI=1S/C18H18ClFN2O4/c19-13-9-11(10-14(20)17(13)25-8-2-5-16(23)24)18-21-7-6-15(22-18)26-12-3-1-4-12/h6-7,9-10,12H,1-5,8H2,(H,23,24)
InChIKeyYBAABCVPWOUKHY-UHFFFAOYSA-N
XLogP4.11
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 54.11
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-[2-chloro-4-(4-cyclobutyloxypyrimidin-2-yl)-6-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[2-chloro-4-(4-cyclobutyloxypyrimidin-2-yl)-6-fluorophenoxy]butanoic acid (CID 121447296) is 4-[2-chloro-4-(4-cyclobutyloxypyrimidin-2-yl)-6-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[2-chloro-4-(4-cyclobutyloxypyrimidin-2-yl)-6-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[2-chloro-4-(4-cyclobutyloxypyrimidin-2-yl)-6-fluorophenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2nccc(OC3CCC3)n2)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-(4-cyclobutyloxypyrimidin-2-yl)-6-fluorophenoxy]butanoic acid?
The InChIKey is YBAABCVPWOUKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O4/c19-13-9-11(10-14(20)17(13)25-8-2-5-16(23)24)18-21-7-6-15(22-18)26-12-3-1-4-12/h6-7,9-10,12H,1-5,8H2,(H,23,24).
What are the key properties of 4-[2-chloro-4-(4-cyclobutyloxypyrimidin-2-yl)-6-fluorophenoxy]butanoic acid?
4-[2-chloro-4-(4-cyclobutyloxypyrimidin-2-yl)-6-fluorophenoxy]butanoic acid has a molecular weight of 380.80 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(4-cyclobutyloxypyrimidin-2-yl)-6-fluorophenoxy]butanoic acid is sourced from PubChem (CID 121447296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).