4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]butanoic acid

C26H25ClFNO5 — CID 66668531

IUPAC4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]butanoic acid
SMILESCc1cc(Cl)ccc1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(OCCCC(=O)O)c(F)c1
InChIInChI=1S/C26H25ClFNO5/c1-16-12-19(27)7-8-20(16)21(14-23(30)18-6-10-25(31)29(2)15-18)17-5-9-24(22(28)13-17)34-11-3-4-26(32)33/h5-10,12-13,15,21H,3-4,11,14H2,1-2H3,(H,32,33)
InChIKeyLMKWNLWWPSRPEB-UHFFFAOYSA-N
MW485.94 g/mol
LogP5.13
Rot. Bonds10

About 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]butanoic acid

4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]butanoic acid (PubChem CID 66668531) has the molecular formula C26H25ClFNO5 and a molecular weight of 485.94 g/mol. Its IUPAC name is 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]butanoic acid
PubChem CID66668531
Molecular FormulaC26H25ClFNO5
Molecular Weight485.94 g/mol
Exact Mass485.14
IUPAC Name4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]butanoic acid
SMILESCc1cc(Cl)ccc1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(OCCCC(=O)O)c(F)c1
InChIInChI=1S/C26H25ClFNO5/c1-16-12-19(27)7-8-20(16)21(14-23(30)18-6-10-25(31)29(2)15-18)17-5-9-24(22(28)13-17)34-11-3-4-26(32)33/h5-10,12-13,15,21H,3-4,11,14H2,1-2H3,(H,32,33)
InChIKeyLMKWNLWWPSRPEB-UHFFFAOYSA-N
XLogP5.13
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.94
LogP ≤ 55.13
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-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]butanoic acid (CID 66668531) is 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]butanoic acid is Cc1cc(Cl)ccc1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(OCCCC(=O)O)c(F)c1.
What is the InChIKey of 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]butanoic acid?
The InChIKey is LMKWNLWWPSRPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFNO5/c1-16-12-19(27)7-8-20(16)21(14-23(30)18-6-10-25(31)29(2)15-18)17-5-9-24(22(28)13-17)34-11-3-4-26(32)33/h5-10,12-13,15,21H,3-4,11,14H2,1-2H3,(H,32,33).
What are the key properties of 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]butanoic acid?
4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]butanoic acid has a molecular weight of 485.94 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]butanoic acid is sourced from PubChem (CID 66668531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).