4-[2-[(4-fluorophenyl)-hydroxymethyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid

C23H22FNO5 — CID 21474388

IUPAC4-[2-[(4-fluorophenyl)-hydroxymethyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid
SMILESO=C(O)CCCn1ccc(=O)c(OCc2ccccc2)c1C(O)c1ccc(F)cc1
InChIInChI=1S/C23H22FNO5/c24-18-10-8-17(9-11-18)22(29)21-23(30-15-16-5-2-1-3-6-16)19(26)12-14-25(21)13-4-7-20(27)28/h1-3,5-6,8-12,14,22,29H,4,7,13,15H2,(H,27,28)
InChIKeyHRDFPUKKAXOQPV-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.51
Rot. Bonds9

About 4-[2-[(4-fluorophenyl)-hydroxymethyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid

4-[2-[(4-fluorophenyl)-hydroxymethyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid (PubChem CID 21474388) has the molecular formula C23H22FNO5 and a molecular weight of 411.43 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)-hydroxymethyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)-hydroxymethyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid
PubChem CID21474388
Molecular FormulaC23H22FNO5
Molecular Weight411.43 g/mol
Exact Mass411.15
IUPAC Name4-[2-[(4-fluorophenyl)-hydroxymethyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid
SMILESO=C(O)CCCn1ccc(=O)c(OCc2ccccc2)c1C(O)c1ccc(F)cc1
InChIInChI=1S/C23H22FNO5/c24-18-10-8-17(9-11-18)22(29)21-23(30-15-16-5-2-1-3-6-16)19(26)12-14-25(21)13-4-7-20(27)28/h1-3,5-6,8-12,14,22,29H,4,7,13,15H2,(H,27,28)
InChIKeyHRDFPUKKAXOQPV-UHFFFAOYSA-N
XLogP3.51
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)-hydroxymethyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid?
The IUPAC name of 4-[2-[(4-fluorophenyl)-hydroxymethyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid (CID 21474388) is 4-[2-[(4-fluorophenyl)-hydroxymethyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)-hydroxymethyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid?
The canonical SMILES for 4-[2-[(4-fluorophenyl)-hydroxymethyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid is O=C(O)CCCn1ccc(=O)c(OCc2ccccc2)c1C(O)c1ccc(F)cc1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)-hydroxymethyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid?
The InChIKey is HRDFPUKKAXOQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO5/c24-18-10-8-17(9-11-18)22(29)21-23(30-15-16-5-2-1-3-6-16)19(26)12-14-25(21)13-4-7-20(27)28/h1-3,5-6,8-12,14,22,29H,4,7,13,15H2,(H,27,28).
What are the key properties of 4-[2-[(4-fluorophenyl)-hydroxymethyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid?
4-[2-[(4-fluorophenyl)-hydroxymethyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid has a molecular weight of 411.43 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)-hydroxymethyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid is sourced from PubChem (CID 21474388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).