4-[[3,5-dichloro-2-[2-(1,3-dioxolan-2-yl)ethylamino]-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol

C19H21Cl2FN2O4 — CID 20732449

IUPAC4-[[3,5-dichloro-2-[2-(1,3-dioxolan-2-yl)ethylamino]-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol
SMILESCC(C)c1cc(Oc2c(Cl)c(F)nc(NCCC3OCCO3)c2Cl)ccc1O
InChIInChI=1S/C19H21Cl2FN2O4/c1-10(2)12-9-11(3-4-13(12)25)28-17-15(20)18(22)24-19(16(17)21)23-6-5-14-26-7-8-27-14/h3-4,9-10,14,25H,5-8H2,1-2H3,(H,23,24)
InChIKeyXMGQUMVUZUHZPP-UHFFFAOYSA-N
MW431.29 g/mol
LogP5.32
Rot. Bonds7

About 4-[[3,5-dichloro-2-[2-(1,3-dioxolan-2-yl)ethylamino]-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol

4-[[3,5-dichloro-2-[2-(1,3-dioxolan-2-yl)ethylamino]-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol (PubChem CID 20732449) has the molecular formula C19H21Cl2FN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is 4-[[3,5-dichloro-2-[2-(1,3-dioxolan-2-yl)ethylamino]-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[[3,5-dichloro-2-[2-(1,3-dioxolan-2-yl)ethylamino]-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol
PubChem CID20732449
Molecular FormulaC19H21Cl2FN2O4
Molecular Weight431.29 g/mol
Exact Mass430.09
IUPAC Name4-[[3,5-dichloro-2-[2-(1,3-dioxolan-2-yl)ethylamino]-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol
SMILESCC(C)c1cc(Oc2c(Cl)c(F)nc(NCCC3OCCO3)c2Cl)ccc1O
InChIInChI=1S/C19H21Cl2FN2O4/c1-10(2)12-9-11(3-4-13(12)25)28-17-15(20)18(22)24-19(16(17)21)23-6-5-14-26-7-8-27-14/h3-4,9-10,14,25H,5-8H2,1-2H3,(H,23,24)
InChIKeyXMGQUMVUZUHZPP-UHFFFAOYSA-N
XLogP5.32
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.29
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(1,3-dioxolan-2-yl)ethylamino]-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol?
The IUPAC name of 4-[[3,5-dichloro-2-[2-(1,3-dioxolan-2-yl)ethylamino]-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol (CID 20732449) is 4-[[3,5-dichloro-2-[2-(1,3-dioxolan-2-yl)ethylamino]-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol.
What is the SMILES notation for 4-[[3,5-dichloro-2-[2-(1,3-dioxolan-2-yl)ethylamino]-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol?
The canonical SMILES for 4-[[3,5-dichloro-2-[2-(1,3-dioxolan-2-yl)ethylamino]-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol is CC(C)c1cc(Oc2c(Cl)c(F)nc(NCCC3OCCO3)c2Cl)ccc1O.
What is the InChIKey of 4-[[3,5-dichloro-2-[2-(1,3-dioxolan-2-yl)ethylamino]-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol?
The InChIKey is XMGQUMVUZUHZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2FN2O4/c1-10(2)12-9-11(3-4-13(12)25)28-17-15(20)18(22)24-19(16(17)21)23-6-5-14-26-7-8-27-14/h3-4,9-10,14,25H,5-8H2,1-2H3,(H,23,24).
What are the key properties of 4-[[3,5-dichloro-2-[2-(1,3-dioxolan-2-yl)ethylamino]-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol?
4-[[3,5-dichloro-2-[2-(1,3-dioxolan-2-yl)ethylamino]-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol has a molecular weight of 431.29 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dichloro-2-[2-(1,3-dioxolan-2-yl)ethylamino]-6-fluoro-4-pyridinyl]oxy]-2-propan-2-ylphenol is sourced from PubChem (CID 20732449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).