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

C28H30FNO6 — CID 67708813

IUPAC4-[2-(4-fluorophenyl)-5-methyl-6-(oxan-2-yloxy)-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid
SMILESCc1c(OC2CCCCO2)n(CCCC(=O)O)c(-c2ccc(F)cc2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C28H30FNO6/c1-19-26(33)27(35-18-20-8-3-2-4-9-20)25(21-12-14-22(29)15-13-21)30(16-7-10-23(31)32)28(19)36-24-11-5-6-17-34-24/h2-4,8-9,12-15,24H,5-7,10-11,16-18H2,1H3,(H,31,32)
InChIKeyNHOUKGSVQZPXGE-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.31
Rot. Bonds10

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

4-[2-(4-fluorophenyl)-5-methyl-6-(oxan-2-yloxy)-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid (PubChem CID 67708813) has the molecular formula C28H30FNO6 and a molecular weight of 495.55 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-5-methyl-6-(oxan-2-yloxy)-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-5-methyl-6-(oxan-2-yloxy)-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid
PubChem CID67708813
Molecular FormulaC28H30FNO6
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name4-[2-(4-fluorophenyl)-5-methyl-6-(oxan-2-yloxy)-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid
SMILESCc1c(OC2CCCCO2)n(CCCC(=O)O)c(-c2ccc(F)cc2)c(OCc2ccccc2)c1=O
InChIInChI=1S/C28H30FNO6/c1-19-26(33)27(35-18-20-8-3-2-4-9-20)25(21-12-14-22(29)15-13-21)30(16-7-10-23(31)32)28(19)36-24-11-5-6-17-34-24/h2-4,8-9,12-15,24H,5-7,10-11,16-18H2,1H3,(H,31,32)
InChIKeyNHOUKGSVQZPXGE-UHFFFAOYSA-N
XLogP5.31
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-5-methyl-6-(oxan-2-yloxy)-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid?
The IUPAC name of 4-[2-(4-fluorophenyl)-5-methyl-6-(oxan-2-yloxy)-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid (CID 67708813) is 4-[2-(4-fluorophenyl)-5-methyl-6-(oxan-2-yloxy)-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-5-methyl-6-(oxan-2-yloxy)-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid?
The canonical SMILES for 4-[2-(4-fluorophenyl)-5-methyl-6-(oxan-2-yloxy)-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid is Cc1c(OC2CCCCO2)n(CCCC(=O)O)c(-c2ccc(F)cc2)c(OCc2ccccc2)c1=O.
What is the InChIKey of 4-[2-(4-fluorophenyl)-5-methyl-6-(oxan-2-yloxy)-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid?
The InChIKey is NHOUKGSVQZPXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO6/c1-19-26(33)27(35-18-20-8-3-2-4-9-20)25(21-12-14-22(29)15-13-21)30(16-7-10-23(31)32)28(19)36-24-11-5-6-17-34-24/h2-4,8-9,12-15,24H,5-7,10-11,16-18H2,1H3,(H,31,32).
What are the key properties of 4-[2-(4-fluorophenyl)-5-methyl-6-(oxan-2-yloxy)-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid?
4-[2-(4-fluorophenyl)-5-methyl-6-(oxan-2-yloxy)-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid has a molecular weight of 495.55 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-5-methyl-6-(oxan-2-yloxy)-4-oxo-3-phenylmethoxy-1-pyridinyl]butanoic acid is sourced from PubChem (CID 67708813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).