1-[4-[(2-cyano-4-pyridinyl)oxy]-2-methylphenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea

C22H14F4N4O4 — CID 10005105

IUPAC1-[4-[(2-cyano-4-pyridinyl)oxy]-2-methylphenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea
SMILESCc1cc(Oc2ccnc(C#N)c2)ccc1NC(=O)Nc1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C22H14F4N4O4/c1-12-8-15(32-16-6-7-28-14(9-16)11-27)3-4-17(12)30-20(31)29-13-2-5-18-19(10-13)34-22(25,26)21(23,24)33-18/h2-10H,1H3,(H2,29,30,31)
InChIKeyJEZFDWRSDCYEGQ-UHFFFAOYSA-N
MW474.37 g/mol
LogP5.65
Rot. Bonds4

About 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-methylphenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea

1-[4-[(2-cyano-4-pyridinyl)oxy]-2-methylphenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea (PubChem CID 10005105) has the molecular formula C22H14F4N4O4 and a molecular weight of 474.37 g/mol. Its IUPAC name is 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-methylphenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-[4-[(2-cyano-4-pyridinyl)oxy]-2-methylphenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea
PubChem CID10005105
Molecular FormulaC22H14F4N4O4
Molecular Weight474.37 g/mol
Exact Mass474.10
IUPAC Name1-[4-[(2-cyano-4-pyridinyl)oxy]-2-methylphenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea
SMILESCc1cc(Oc2ccnc(C#N)c2)ccc1NC(=O)Nc1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C22H14F4N4O4/c1-12-8-15(32-16-6-7-28-14(9-16)11-27)3-4-17(12)30-20(31)29-13-2-5-18-19(10-13)34-22(25,26)21(23,24)33-18/h2-10H,1H3,(H2,29,30,31)
InChIKeyJEZFDWRSDCYEGQ-UHFFFAOYSA-N
XLogP5.65
TPSA105.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-methylphenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea?
The IUPAC name of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-methylphenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea (CID 10005105) is 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-methylphenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea.
What is the SMILES notation for 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-methylphenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea?
The canonical SMILES for 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-methylphenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea is Cc1cc(Oc2ccnc(C#N)c2)ccc1NC(=O)Nc1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-methylphenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea?
The InChIKey is JEZFDWRSDCYEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N4O4/c1-12-8-15(32-16-6-7-28-14(9-16)11-27)3-4-17(12)30-20(31)29-13-2-5-18-19(10-13)34-22(25,26)21(23,24)33-18/h2-10H,1H3,(H2,29,30,31).
What are the key properties of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-methylphenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea?
1-[4-[(2-cyano-4-pyridinyl)oxy]-2-methylphenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea has a molecular weight of 474.37 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-methylphenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea is sourced from PubChem (CID 10005105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).