2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol

C22H22ClFN2O3 — CID 137290856

IUPAC2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol
SMILESCOCCCNc1cc(-c2ccc(Cl)c(F)c2)cc(-c2ccc(OC)cc2O)n1
InChIInChI=1S/C22H22ClFN2O3/c1-28-9-3-8-25-22-12-15(14-4-7-18(23)19(24)10-14)11-20(26-22)17-6-5-16(29-2)13-21(17)27/h4-7,10-13,27H,3,8-9H2,1-2H3,(H,25,26)
InChIKeyAOQOICJFDOENRW-UHFFFAOYSA-N
MW416.88 g/mol
LogP5.37
Rot. Bonds8

About 2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol

2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol (PubChem CID 137290856) has the molecular formula C22H22ClFN2O3 and a molecular weight of 416.88 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol
PubChem CID137290856
Molecular FormulaC22H22ClFN2O3
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC Name2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol
SMILESCOCCCNc1cc(-c2ccc(Cl)c(F)c2)cc(-c2ccc(OC)cc2O)n1
InChIInChI=1S/C22H22ClFN2O3/c1-28-9-3-8-25-22-12-15(14-4-7-18(23)19(24)10-14)11-20(26-22)17-6-5-16(29-2)13-21(17)27/h4-7,10-13,27H,3,8-9H2,1-2H3,(H,25,26)
InChIKeyAOQOICJFDOENRW-UHFFFAOYSA-N
XLogP5.37
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.88
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137290858
2-[4-(4-chloro-3-fluorophenyl)-6-(3-propan-2-yloxypropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137290865
2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137290851
2-[4-(4-chloro-3-fluorophenyl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-5-methoxyphenol
CID 137290861
4-[2-(2-hydroxy-5-methoxyphenyl)-6-(3-methoxypropylamino)-4-pyridinyl]benzonitrile
CID 137306913
2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol
CID 137290854
1-[3-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]propyl]pyrrolidin-2-one
CID 137290617
2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol
CID 137307091
2-[4-(4-chloro-3-fluorophenyl)-6-[2-(1H-imidazol-5-yl)ethylamino]-2-pyridinyl]-4-methylphenol
CID 137290609
1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-N-(3-methoxypropyl)pyrazole-5-carboxamide
CID 42755387
2-[4-(1,3-benzodioxol-4-yl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137307325
4-chloro-2-[4-(2-chloro-6-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methylphenol
CID 137306942

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol?
The IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol (CID 137290856) is 2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol.
What is the SMILES notation for 2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol?
The canonical SMILES for 2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol is COCCCNc1cc(-c2ccc(Cl)c(F)c2)cc(-c2ccc(OC)cc2O)n1.
What is the InChIKey of 2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol?
The InChIKey is AOQOICJFDOENRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O3/c1-28-9-3-8-25-22-12-15(14-4-7-18(23)19(24)10-14)11-20(26-22)17-6-5-16(29-2)13-21(17)27/h4-7,10-13,27H,3,8-9H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol?
2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol has a molecular weight of 416.88 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-fluorophenyl)-6-(3-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol is sourced from PubChem (CID 137290856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).