4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid

C26H28ClFN2O4 — CID 123140185

IUPAC4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid
SMILESCc1cc(Cl)ccc1C(CC(N=O)C1=CN(C)CC=C1)c1ccc(OCCCC(=O)O)c(F)c1
InChIInChI=1S/C26H28ClFN2O4/c1-17-13-20(27)8-9-21(17)22(15-24(29-33)19-5-3-11-30(2)16-19)18-7-10-25(23(28)14-18)34-12-4-6-26(31)32/h3,5,7-10,13-14,16,22,24H,4,6,11-12,15H2,1-2H3,(H,31,32)
InChIKeyXFUZDKKUWWFKOJ-UHFFFAOYSA-N
MW486.97 g/mol
LogP6.07
Rot. Bonds11

About 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid

4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid (PubChem CID 123140185) has the molecular formula C26H28ClFN2O4 and a molecular weight of 486.97 g/mol. Its IUPAC name is 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid
PubChem CID123140185
Molecular FormulaC26H28ClFN2O4
Molecular Weight486.97 g/mol
Exact Mass486.17
IUPAC Name4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid
SMILESCc1cc(Cl)ccc1C(CC(N=O)C1=CN(C)CC=C1)c1ccc(OCCCC(=O)O)c(F)c1
InChIInChI=1S/C26H28ClFN2O4/c1-17-13-20(27)8-9-21(17)22(15-24(29-33)19-5-3-11-30(2)16-19)18-7-10-25(23(28)14-18)34-12-4-6-26(31)32/h3,5,7-10,13-14,16,22,24H,4,6,11-12,15H2,1-2H3,(H,31,32)
InChIKeyXFUZDKKUWWFKOJ-UHFFFAOYSA-N
XLogP6.07
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.97
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid (CID 123140185) is 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid is Cc1cc(Cl)ccc1C(CC(N=O)C1=CN(C)CC=C1)c1ccc(OCCCC(=O)O)c(F)c1.
What is the InChIKey of 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid?
The InChIKey is XFUZDKKUWWFKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O4/c1-17-13-20(27)8-9-21(17)22(15-24(29-33)19-5-3-11-30(2)16-19)18-7-10-25(23(28)14-18)34-12-4-6-26(31)32/h3,5,7-10,13-14,16,22,24H,4,6,11-12,15H2,1-2H3,(H,31,32).
What are the key properties of 4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid?
4-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid has a molecular weight of 486.97 g/mol, XLogP of 6.07, 11 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-2H-pyridin-5-yl)-3-nitrosopropyl]-2-fluorophenoxy]butanoic acid is sourced from PubChem (CID 123140185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).