4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

C25H24FNO3 — CID 118326658

IUPAC4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3CC3)nc2)cc1
InChIInChI=1S/C25H24FNO3/c26-21-9-12-23(19-8-13-24(27-15-19)18-6-7-18)20(14-21)16-30-22-10-4-17(5-11-22)2-1-3-25(28)29/h4-5,8-15,18H,1-3,6-7,16H2,(H,28,29)
InChIKeyLHNNFIINCAAQOK-UHFFFAOYSA-N
MW405.47 g/mol
LogP5.75
Rot. Bonds9

About 4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid

4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (PubChem CID 118326658) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
PubChem CID118326658
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3CC3)nc2)cc1
InChIInChI=1S/C25H24FNO3/c26-21-9-12-23(19-8-13-24(27-15-19)18-6-7-18)20(14-21)16-30-22-10-4-17(5-11-22)2-1-3-25(28)29/h4-5,8-15,18H,1-3,6-7,16H2,(H,28,29)
InChIKeyLHNNFIINCAAQOK-UHFFFAOYSA-N
XLogP5.75
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid (CID 118326658) is 4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is O=C(O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C3CC3)nc2)cc1.
What is the InChIKey of 4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
The InChIKey is LHNNFIINCAAQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO3/c26-21-9-12-23(19-8-13-24(27-15-19)18-6-7-18)20(14-21)16-30-22-10-4-17(5-11-22)2-1-3-25(28)29/h4-5,8-15,18H,1-3,6-7,16H2,(H,28,29).
What are the key properties of 4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid?
4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid has a molecular weight of 405.47 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(6-cyclopropyl-3-pyridinyl)-5-fluorophenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 118326658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).