(4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate

C23H20ClF2NO4 — CID 58042432

IUPAC(4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate
SMILES[2H]C([2H])([2H])C(Oc1ncc(Oc2cc(F)c(C(=O)Oc3ccc(C)cc3)cc2F)cc1Cl)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C23H20ClF2NO4/c1-13-5-7-14(8-6-13)30-22(28)16-10-19(26)20(11-18(16)25)29-15-9-17(24)21(27-12-15)31-23(2,3)4/h5-12H,1-4H3/i2D3,3D3,4D3
InChIKeyGCBCHTIFZSZKIO-WVZRYRIDSA-N
MW456.92 g/mol
LogP6.51
Rot. Bonds5

About (4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate

(4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate (PubChem CID 58042432) has the molecular formula C23H20ClF2NO4 and a molecular weight of 456.92 g/mol. Its IUPAC name is (4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate
PubChem CID58042432
Molecular FormulaC23H20ClF2NO4
Molecular Weight456.92 g/mol
Exact Mass456.16
IUPAC Name(4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate
SMILES[2H]C([2H])([2H])C(Oc1ncc(Oc2cc(F)c(C(=O)Oc3ccc(C)cc3)cc2F)cc1Cl)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C23H20ClF2NO4/c1-13-5-7-14(8-6-13)30-22(28)16-10-19(26)20(11-18(16)25)29-15-9-17(24)21(27-12-15)31-23(2,3)4/h5-12H,1-4H3/i2D3,3D3,4D3
InChIKeyGCBCHTIFZSZKIO-WVZRYRIDSA-N
XLogP6.51
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.92
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate?
The IUPAC name of (4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate (CID 58042432) is (4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate.
What is the SMILES notation for (4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate?
The canonical SMILES for (4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate is [2H]C([2H])([2H])C(Oc1ncc(Oc2cc(F)c(C(=O)Oc3ccc(C)cc3)cc2F)cc1Cl)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of (4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate?
The InChIKey is GCBCHTIFZSZKIO-WVZRYRIDSA-N. The full InChI is InChI=1S/C23H20ClF2NO4/c1-13-5-7-14(8-6-13)30-22(28)16-10-19(26)20(11-18(16)25)29-15-9-17(24)21(27-12-15)31-23(2,3)4/h5-12H,1-4H3/i2D3,3D3,4D3.
What are the key properties of (4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate?
(4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate has a molecular weight of 456.92 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[[5-chloro-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxy-3-pyridinyl]oxy]-2,5-difluorobenzoate is sourced from PubChem (CID 58042432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).