2-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-(2-fluorophenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid

C27H29ClFNO3 — CID 110161926

IUPAC2-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-(2-fluorophenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid
SMILESCc1cc(OCCCc2nc(CC(C)C)c(-c3ccccc3F)cc2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C27H29ClFNO3/c1-16(2)12-25-21(20-8-5-6-9-23(20)29)15-22(27(31)32)24(30-25)10-7-11-33-19-13-17(3)26(28)18(4)14-19/h5-6,8-9,13-16H,7,10-12H2,1-4H3,(H,31,32)
InChIKeySTBSBWNNRJJMRJ-UHFFFAOYSA-N
MW469.98 g/mol
LogP7.07
Rot. Bonds9

About 2-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-(2-fluorophenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid

2-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-(2-fluorophenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid (PubChem CID 110161926) has the molecular formula C27H29ClFNO3 and a molecular weight of 469.98 g/mol. Its IUPAC name is 2-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-(2-fluorophenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-(2-fluorophenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid
PubChem CID110161926
Molecular FormulaC27H29ClFNO3
Molecular Weight469.98 g/mol
Exact Mass469.18
IUPAC Name2-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-(2-fluorophenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid
SMILESCc1cc(OCCCc2nc(CC(C)C)c(-c3ccccc3F)cc2C(=O)O)cc(C)c1Cl
InChIInChI=1S/C27H29ClFNO3/c1-16(2)12-25-21(20-8-5-6-9-23(20)29)15-22(27(31)32)24(30-25)10-7-11-33-19-13-17(3)26(28)18(4)14-19/h5-6,8-9,13-16H,7,10-12H2,1-4H3,(H,31,32)
InChIKeySTBSBWNNRJJMRJ-UHFFFAOYSA-N
XLogP7.07
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-(2-fluorophenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-(2-fluorophenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid (CID 110161926) is 2-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-(2-fluorophenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-(2-fluorophenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-(2-fluorophenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid is Cc1cc(OCCCc2nc(CC(C)C)c(-c3ccccc3F)cc2C(=O)O)cc(C)c1Cl.
What is the InChIKey of 2-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-(2-fluorophenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid?
The InChIKey is STBSBWNNRJJMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFNO3/c1-16(2)12-25-21(20-8-5-6-9-23(20)29)15-22(27(31)32)24(30-25)10-7-11-33-19-13-17(3)26(28)18(4)14-19/h5-6,8-9,13-16H,7,10-12H2,1-4H3,(H,31,32).
What are the key properties of 2-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-(2-fluorophenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid?
2-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-(2-fluorophenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid has a molecular weight of 469.98 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-5-(2-fluorophenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 110161926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).