methyl 2-[[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate

C23H28FN3O7 — CID 67228257

IUPACmethyl 2-[[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cc(NC(=O)OC(C)(C)C)nc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H28FN3O7/c1-22(2,3)33-20(29)26-17-11-14(12-18(25-17)27-21(30)34-23(4,5)6)32-16-10-13(24)8-9-15(16)19(28)31-7/h8-12H,1-7H3,(H2,25,26,27,29,30)
InChIKeyZUPJJWKZHYUUBQ-UHFFFAOYSA-N
MW477.49 g/mol
LogP5.49
Rot. Bonds5

About methyl 2-[[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate

methyl 2-[[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate (PubChem CID 67228257) has the molecular formula C23H28FN3O7 and a molecular weight of 477.49 g/mol. Its IUPAC name is methyl 2-[[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate
PubChem CID67228257
Molecular FormulaC23H28FN3O7
Molecular Weight477.49 g/mol
Exact Mass477.19
IUPAC Namemethyl 2-[[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1cc(NC(=O)OC(C)(C)C)nc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H28FN3O7/c1-22(2,3)33-20(29)26-17-11-14(12-18(25-17)27-21(30)34-23(4,5)6)32-16-10-13(24)8-9-15(16)19(28)31-7/h8-12H,1-7H3,(H2,25,26,27,29,30)
InChIKeyZUPJJWKZHYUUBQ-UHFFFAOYSA-N
XLogP5.49
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate?
The IUPAC name of methyl 2-[[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate (CID 67228257) is methyl 2-[[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1Oc1cc(NC(=O)OC(C)(C)C)nc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 2-[[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate?
The InChIKey is ZUPJJWKZHYUUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O7/c1-22(2,3)33-20(29)26-17-11-14(12-18(25-17)27-21(30)34-23(4,5)6)32-16-10-13(24)8-9-15(16)19(28)31-7/h8-12H,1-7H3,(H2,25,26,27,29,30).
What are the key properties of methyl 2-[[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate?
methyl 2-[[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate has a molecular weight of 477.49 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]oxy]-4-fluorobenzoate is sourced from PubChem (CID 67228257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).