4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol

C22H21Cl2FN2O3 — CID 10026810

IUPAC4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol
SMILESCC(C)c1cc(Oc2c(Cl)c(F)nc(NCC(O)c3ccccc3)c2Cl)ccc1O
InChIInChI=1S/C22H21Cl2FN2O3/c1-12(2)15-10-14(8-9-16(15)28)30-20-18(23)21(25)27-22(19(20)24)26-11-17(29)13-6-4-3-5-7-13/h3-10,12,17,28-29H,11H2,1-2H3,(H,26,27)
InChIKeyIXOSLPYKMNGYKO-UHFFFAOYSA-N
MW451.33 g/mol
LogP6.29
Rot. Bonds7

About 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol

4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol (PubChem CID 10026810) has the molecular formula C22H21Cl2FN2O3 and a molecular weight of 451.33 g/mol. Its IUPAC name is 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol
PubChem CID10026810
Molecular FormulaC22H21Cl2FN2O3
Molecular Weight451.33 g/mol
Exact Mass450.09
IUPAC Name4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol
SMILESCC(C)c1cc(Oc2c(Cl)c(F)nc(NCC(O)c3ccccc3)c2Cl)ccc1O
InChIInChI=1S/C22H21Cl2FN2O3/c1-12(2)15-10-14(8-9-16(15)28)30-20-18(23)21(25)27-22(19(20)24)26-11-17(29)13-6-4-3-5-7-13/h3-10,12,17,28-29H,11H2,1-2H3,(H,26,27)
InChIKeyIXOSLPYKMNGYKO-UHFFFAOYSA-N
XLogP6.29
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?
The IUPAC name of 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol (CID 10026810) is 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol.
What is the SMILES notation for 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?
The canonical SMILES for 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol is CC(C)c1cc(Oc2c(Cl)c(F)nc(NCC(O)c3ccccc3)c2Cl)ccc1O.
What is the InChIKey of 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?
The InChIKey is IXOSLPYKMNGYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O3/c1-12(2)15-10-14(8-9-16(15)28)30-20-18(23)21(25)27-22(19(20)24)26-11-17(29)13-6-4-3-5-7-13/h3-10,12,17,28-29H,11H2,1-2H3,(H,26,27).
What are the key properties of 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol?
4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol has a molecular weight of 451.33 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dichloro-2-fluoro-6-[(2-hydroxy-2-phenylethyl)amino]-4-pyridinyl]oxy]-2-propan-2-ylphenol is sourced from PubChem (CID 10026810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).