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

C21H20ClFN2O3 — CID 137290858

IUPAC2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)c(F)c3)cc(NCCCO)n2)c(O)c1
InChIInChI=1S/C21H20ClFN2O3/c1-28-15-4-5-16(20(27)12-15)19-10-14(11-21(25-19)24-7-2-8-26)13-3-6-17(22)18(23)9-13/h3-6,9-12,26-27H,2,7-8H2,1H3,(H,24,25)
InChIKeyMSEWQJJYDFCOGY-UHFFFAOYSA-N
MW402.85 g/mol
LogP4.72
Rot. Bonds7

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

2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol (PubChem CID 137290858) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol
PubChem CID137290858
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC Name2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)c(F)c3)cc(NCCCO)n2)c(O)c1
InChIInChI=1S/C21H20ClFN2O3/c1-28-15-4-5-16(20(27)12-15)19-10-14(11-21(25-19)24-7-2-8-26)13-3-6-17(22)18(23)9-13/h3-6,9-12,26-27H,2,7-8H2,1H3,(H,24,25)
InChIKeyMSEWQJJYDFCOGY-UHFFFAOYSA-N
XLogP4.72
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 54.72
H-Bond Donors ≤ 53
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-methoxypropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137290856
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
2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol
CID 137290854
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
2-[4-(2,6-dichlorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-4-fluorophenol
CID 137290814
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
N-[4-[2-(5-fluoro-2-hydroxyphenyl)-6-(3-hydroxypropylamino)-4-pyridinyl]phenyl]acetamide
CID 137290687

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol?
The IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol (CID 137290858) is 2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol.
What is the SMILES notation for 2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol?
The canonical SMILES for 2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol is COc1ccc(-c2cc(-c3ccc(Cl)c(F)c3)cc(NCCCO)n2)c(O)c1.
What is the InChIKey of 2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol?
The InChIKey is MSEWQJJYDFCOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c1-28-15-4-5-16(20(27)12-15)19-10-14(11-21(25-19)24-7-2-8-26)13-3-6-17(22)18(23)9-13/h3-6,9-12,26-27H,2,7-8H2,1H3,(H,24,25).
What are the key properties of 2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol?
2-[4-(4-chloro-3-fluorophenyl)-6-(3-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol has a molecular weight of 402.85 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 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-hydroxypropylamino)-2-pyridinyl]-5-methoxyphenol is sourced from PubChem (CID 137290858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).