4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid

C23H22FNO5 — CID 67708944

IUPAC4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid
SMILESCc1c(O)c(OCc2ccccc2)c(-c2ccc(F)cc2)n(CCCC(=O)O)c1=O
InChIInChI=1S/C23H22FNO5/c1-15-21(28)22(30-14-16-6-3-2-4-7-16)20(17-9-11-18(24)12-10-17)25(23(15)29)13-5-8-19(26)27/h2-4,6-7,9-12,28H,5,8,13-14H2,1H3,(H,26,27)
InChIKeyMNPGSWHOPOSIBU-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.11
Rot. Bonds8

About 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid

4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid (PubChem CID 67708944) has the molecular formula C23H22FNO5 and a molecular weight of 411.43 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid
PubChem CID67708944
Molecular FormulaC23H22FNO5
Molecular Weight411.43 g/mol
Exact Mass411.15
IUPAC Name4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid
SMILESCc1c(O)c(OCc2ccccc2)c(-c2ccc(F)cc2)n(CCCC(=O)O)c1=O
InChIInChI=1S/C23H22FNO5/c1-15-21(28)22(30-14-16-6-3-2-4-7-16)20(17-9-11-18(24)12-10-17)25(23(15)29)13-5-8-19(26)27/h2-4,6-7,9-12,28H,5,8,13-14H2,1H3,(H,26,27)
InChIKeyMNPGSWHOPOSIBU-UHFFFAOYSA-N
XLogP4.11
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.11
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)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid?
The IUPAC name of 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid (CID 67708944) is 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid?
The canonical SMILES for 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid is Cc1c(O)c(OCc2ccccc2)c(-c2ccc(F)cc2)n(CCCC(=O)O)c1=O.
What is the InChIKey of 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid?
The InChIKey is MNPGSWHOPOSIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO5/c1-15-21(28)22(30-14-16-6-3-2-4-7-16)20(17-9-11-18(24)12-10-17)25(23(15)29)13-5-8-19(26)27/h2-4,6-7,9-12,28H,5,8,13-14H2,1H3,(H,26,27).
What are the key properties of 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid?
4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid has a molecular weight of 411.43 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid is sourced from PubChem (CID 67708944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).