2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol

C23H22ClFN2O3 — CID 137307091

IUPAC2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol
SMILESCOc1ccc(-c2cc(-c3c(F)cccc3Cl)cc(NCC3CCCO3)n2)c(O)c1
InChIInChI=1S/C23H22ClFN2O3/c1-29-15-7-8-17(21(28)12-15)20-10-14(23-18(24)5-2-6-19(23)25)11-22(27-20)26-13-16-4-3-9-30-16/h2,5-8,10-12,16,28H,3-4,9,13H2,1H3,(H,26,27)
InChIKeyCDXHSFDUHGPMFC-UHFFFAOYSA-N
MW428.89 g/mol
LogP5.51
Rot. Bonds6

About 2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol

2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol (PubChem CID 137307091) has the molecular formula C23H22ClFN2O3 and a molecular weight of 428.89 g/mol. Its IUPAC name is 2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol
PubChem CID137307091
Molecular FormulaC23H22ClFN2O3
Molecular Weight428.89 g/mol
Exact Mass428.13
IUPAC Name2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol
SMILESCOc1ccc(-c2cc(-c3c(F)cccc3Cl)cc(NCC3CCCO3)n2)c(O)c1
InChIInChI=1S/C23H22ClFN2O3/c1-29-15-7-8-17(21(28)12-15)20-10-14(23-18(24)5-2-6-19(23)25)11-22(27-20)26-13-16-4-3-9-30-16/h2,5-8,10-12,16,28H,3-4,9,13H2,1H3,(H,26,27)
InChIKeyCDXHSFDUHGPMFC-UHFFFAOYSA-N
XLogP5.51
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.89
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol with MolForge

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Related Compounds

2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpropylamino)-2-pyridinyl]-5-methoxyphenol
CID 137290851
2-[4-(4-ethylsulfanylphenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol
CID 137290718
4-[4-(5-ethylthiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-2-methoxyphenol
CID 137290520
N-(4-methoxyphenyl)-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109365780
N-[(4-methoxyphenyl)methyl]-2-methyl-6-(oxolan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109365694
4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870104
2-N-(4-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112935671
4-N-(4-methoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112857303
2-N-(2,4-dimethoxyphenyl)-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912522
N-[2-(4-methoxyphenoxy)ethyl]-2-(oxolan-2-ylmethylamino)pyridine-4-carboxamide
CID 109167576
6-[(4-methoxyphenyl)methylamino]-2-methyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109365850
3-[4-(3-methyl-1-benzothiophen-2-yl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]phenol
CID 134089054

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol?
The IUPAC name of 2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol (CID 137307091) is 2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol.
What is the SMILES notation for 2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol?
The canonical SMILES for 2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol is COc1ccc(-c2cc(-c3c(F)cccc3Cl)cc(NCC3CCCO3)n2)c(O)c1.
What is the InChIKey of 2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol?
The InChIKey is CDXHSFDUHGPMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O3/c1-29-15-7-8-17(21(28)12-15)20-10-14(23-18(24)5-2-6-19(23)25)11-22(27-20)26-13-16-4-3-9-30-16/h2,5-8,10-12,16,28H,3-4,9,13H2,1H3,(H,26,27).
What are the key properties of 2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol?
2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol has a molecular weight of 428.89 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-6-fluorophenyl)-6-(oxolan-2-ylmethylamino)-2-pyridinyl]-5-methoxyphenol is sourced from PubChem (CID 137307091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).